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CAS 1069115-56-5 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1R,2R)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]cyclohexyl]-Urea molecular structure lightbox
CAS RN: 1069115-56-5

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

  • Product code: SSC-008411
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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: 1g
  • Available purity: ≥95%
  • 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 1069115-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1069115-56-5 / 1-[(1R,2R)-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

DTXSID901103745 | 1',2'-e]azepin-4-yl]cyclohexyl]-Urea | Urea, N-[3,5-bis(trifluoromethyl)phenyl]-Na(2)-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1a(2),2a(2)-e]azepin-4-yl]cyclohexyl]-

Standard CAS: 1069115-56-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1069115-56-5
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-/m1/s1
InChIKey
BDXWHNAYVACKSW-ROJLCIKYSA-N
Synonyms
DTXSID901103745 1',2'-e]azepin-4-yl]cyclohexyl]-Urea Urea, N-[3,5-bis(trifluoromethyl)phenyl]-Na(2)-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1a(2),2a(2)-e]azepin-4-yl]cyclohexyl]-

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

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