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

C25H24ClF3N6O2 — CID 58110136

IUPAC(9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@@H]3c2ccc(OCC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C25H24ClF3N6O2/c1-36-21-12-17(7-10-20(21)34-13-22(26)30-15-34)31-24-32-23-19(4-2-3-11-35(23)33-24)16-5-8-18(9-6-16)37-14-25(27,28)29/h5-10,12-13,15,19H,2-4,11,14H2,1H3,(H,31,33)/t19-/m1/s1
InChIKeyMLWUDEMNFSULJH-LJQANCHMSA-N
MW532.95 g/mol
LogP6.13
Rot. Bonds7

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

(9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110136) has the molecular formula C25H24ClF3N6O2 and a molecular weight of 532.95 g/mol. Its IUPAC name is (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID58110136
Molecular FormulaC25H24ClF3N6O2
Molecular Weight532.95 g/mol
Exact Mass532.16
IUPAC Name(9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@@H]3c2ccc(OCC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C25H24ClF3N6O2/c1-36-21-12-17(7-10-20(21)34-13-22(26)30-15-34)31-24-32-23-19(4-2-3-11-35(23)33-24)16-5-8-18(9-6-16)37-14-25(27,28)29/h5-10,12-13,15,19H,2-4,11,14H2,1H3,(H,31,33)/t19-/m1/s1
InChIKeyMLWUDEMNFSULJH-LJQANCHMSA-N
XLogP6.13
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)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 (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110136) is (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is MLWUDEMNFSULJH-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24ClF3N6O2/c1-36-21-12-17(7-10-20(21)34-13-22(26)30-15-34)31-24-32-23-19(4-2-3-11-35(23)33-24)16-5-8-18(9-6-16)37-14-25(27,28)29/h5-10,12-13,15,19H,2-4,11,14H2,1H3,(H,31,33)/t19-/m1/s1.
What are the key properties of (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 532.95 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).