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CAS 1069114-13-1 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]cyclohexyl]-Urea molecular structure lightbox
CAS RN: 1069114-13-1

N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]cyclohexyl]-Urea

Product Availability

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250604 100mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250704 100mg Out of stock Inquiry
Batchno.20251202 250mg In stock Shanghai Inquiry
Batchno.20251021 50mg In stock Shanghai Inquiry
  • Product code: SSC-008407
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1069114-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Shanghai Inquiry

1069114-13-1 / 1-[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]urea | 1-[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea | N-[3 pound not5-Bis(trifluoromethyl)phenyl]-N'-[(1S pound not2S)-2-[(11bR)-3 pound not5-dihydro-4H-dinaphth[2 pound not1-c:1' pound not2'-e]azepin-4-yl]cyclohexyl]urea

Standard CAS: 1069114-13-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1069114-13-1
Multi CAS
Yes
Molecular Formula
C37H31F6N3O
Molecular Weight
647.600000
Exact Mass
647.237132
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N3CC4=C(C5=CC=CC=C5C=C4)C6=C(C3)C=CC7=CC=CC=C76
InChI
InChI=1S/C37H31F6N3O/c38-36(39,40)26-17-27(37(41,42)43)19-28(18-26)44-35(47)45-31-11-5-6-12-32(31)46-20-24-15-13-22-7-1-3-9-29(22)33(24)34-25(21-46)16-14-23-8-2-4-10-30(23)34/h1-4,7-10,13-19,31-32H,5-6,11-12,20-21H2,(H2,44,45,47)/t31-,32-/m0/s1
InChIKey
BDXWHNAYVACKSW-ACHIHNKUSA-N
Synonyms
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]urea 1-[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea N-[3 pound not5-Bis(trifluoromethyl)phenyl]-N'-[(1S pound not2S)-2-[(11bR)-3 pound not5-dihydro-4H-dinaphth[2 pound not1-c:1' pound not2'-e]azepin-4-yl]cyclohexyl]urea SCHEMBL23854450 BDXWHNAYVACKSW-ACHIHNKUSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
26
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
170.78
TPSA
44.37

LogP / Solubility

WLOGP
10.15
MLOGP
8.98
XLogP3
9.3
Consensus LogP
9.48
Log S (ESOL)
-10.46
Class (ESOL)
Insoluble
Log S (Ali)
-12.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.53

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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