(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C24H22ClF3N6O2 — CID 66860735

IUPAC(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C24H22ClF3N6O2/c1-35-20-12-16(7-10-19(20)33-13-21(25)29-14-33)30-23-31-22-18(4-2-3-11-34(22)32-23)15-5-8-17(9-6-15)36-24(26,27)28/h5-10,12-14,18H,2-4,11H2,1H3,(H,30,32)/t18-/m0/s1
InChIKeyXLWQPKFEXUNAJP-SFHVURJKSA-N
MW518.93 g/mol
LogP6.08
Rot. Bonds6

About (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 66860735) has the molecular formula C24H22ClF3N6O2 and a molecular weight of 518.93 g/mol. Its IUPAC name is (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID66860735
Molecular FormulaC24H22ClF3N6O2
Molecular Weight518.93 g/mol
Exact Mass518.14
IUPAC Name(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C24H22ClF3N6O2/c1-35-20-12-16(7-10-19(20)33-13-21(25)29-14-33)30-23-31-22-18(4-2-3-11-34(22)32-23)15-5-8-17(9-6-15)36-24(26,27)28/h5-10,12-14,18H,2-4,11H2,1H3,(H,30,32)/t18-/m0/s1
InChIKeyXLWQPKFEXUNAJP-SFHVURJKSA-N
XLogP6.08
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.93
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 66860735) is (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is XLWQPKFEXUNAJP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22ClF3N6O2/c1-35-20-12-16(7-10-19(20)33-13-21(25)29-14-33)30-23-31-22-18(4-2-3-11-34(22)32-23)15-5-8-17(9-6-15)36-24(26,27)28/h5-10,12-14,18H,2-4,11H2,1H3,(H,30,32)/t18-/m0/s1.
What are the key properties of (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 518.93 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 66860735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).