3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C22H19ClF3N3O — CID 20912005

About 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20912005) has the molecular formula C22H19ClF3N3O and a molecular weight of 433.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• PubChem CID: 20912005
• Molecular Formula: C22H19ClF3N3O
• Molecular Weight: 433.86 g/mol
• Exact Mass: 433.12
• IUPAC Name: 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2
• InChI: InChI=1S/C22H19ClF3N3O/c23-16-10-8-14(9-11-16)20-28-19(18-7-2-1-3-12-29(18)20)21(30)27-17-6-4-5-15(13-17)22(24,25)26/h4-6,8-11,13H,1-3,7,12H2,(H,27,30)
• InChIKey: IXBLVRHQKVYYIU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.86
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The IUPAC name of 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20912005) is 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The canonical SMILES for 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2.

What is the InChIKey of 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

The InChIKey is IXBLVRHQKVYYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O/c23-16-10-8-14(9-11-16)20-28-19(18-7-2-1-3-12-29(18)20)21(30)27-17-6-4-5-15(13-17)22(24,25)26/h4-6,8-11,13H,1-3,7,12H2,(H,27,30).

What are the key properties of 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?

3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 433.86 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20912005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).