1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine

C22H19ClF5N3 — CID 146318337

About 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine

1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 146318337) has the molecular formula C22H19ClF5N3 and a molecular weight of 455.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine
• PubChem CID: 146318337
• Molecular Formula: C22H19ClF5N3
• Molecular Weight: 455.86 g/mol
• Exact Mass: 455.12
• IUPAC Name: 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine
• SMILES: Fc1cc2ncn(C3C[C@@H]4C(CNC(c5ccc(Cl)cc5)C(F)(F)F)[C@@H]4C3)c2cc1F
• InChI: InChI=1S/C22H19ClF5N3/c23-12-3-1-11(2-4-12)21(22(26,27)28)29-9-16-14-5-13(6-15(14)16)31-10-30-19-7-17(24)18(25)8-20(19)31/h1-4,7-8,10,13-16,21,29H,5-6,9H2/t13?,14-,15+,16?,21?
• InChIKey: YRBZTSFREOOWCL-KUZUMEISSA-N
• XLogP: 6.06
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.86
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine?

The IUPAC name of 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine (CID 146318337) is 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine?

The canonical SMILES for 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine is Fc1cc2ncn(C3C[C@@H]4C(CNC(c5ccc(Cl)cc5)C(F)(F)F)[C@@H]4C3)c2cc1F.

What is the InChIKey of 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine?

The InChIKey is YRBZTSFREOOWCL-KUZUMEISSA-N. The full InChI is InChI=1S/C22H19ClF5N3/c23-12-3-1-11(2-4-12)21(22(26,27)28)29-9-16-14-5-13(6-15(14)16)31-10-30-19-7-17(24)18(25)8-20(19)31/h1-4,7-8,10,13-16,21,29H,5-6,9H2/t13?,14-,15+,16?,21?.

What are the key properties of 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine?

1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 455.86 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 146318337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).