![CAS 1040245-49-5 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]-thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1040245-49-5.gif)
CAS RN: 1040245-49-5
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]-thiourea
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1040245-49-5
- Purity/Analytical Methods: >99.0%
1040245-49-5 / 1-[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]thiourea
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea | MFCD30541676 | (11bR)-1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1S,2S)-2-(3,5-dihydro-4H-dinaphtho[2,1-c:1',2'-e]azepin-4-yl)cyclohexyl)thiourea
Basic Information
CAS
1040245-49-5
Multi CAS
Yes
Molecular Formula
C37H31F6N3S
Molecular Weight
663.700000
Exact Mass
663.214288
SMILES
C1CCC(C(C1)NC(=S)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/C37H31F6N3S/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)
InChIKey
NBHCLYDPDKSHJN-UHFFFAOYSA-N
Synonyms
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bS)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]thiourea
MFCD30541676
(11bR)-1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1S,2S)-2-(3,5-dihydro-4H-dinaphtho[2,1-c:1',2'-e]azepin-4-yl)cyclohexyl)thiourea
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]thiourea
C37H31F6N3S
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
177.98
TPSA
27.3
LogP / Solubility
WLOGP
10.31
MLOGP
9.13
XLogP3
9.9
Consensus LogP
9.78
Log S (ESOL)
-10.66
Class (ESOL)
Insoluble
Log S (Ali)
-12.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.89
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)
0.55
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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