2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide

C27H26F3N3O — CID 146318383

About 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide

2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide (PubChem CID 146318383) has the molecular formula C27H26F3N3O and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide.

Molecular Properties

• Compound Name: 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide
• PubChem CID: 146318383
• Molecular Formula: C27H26F3N3O
• Molecular Weight: 465.52 g/mol
• Exact Mass: 465.20
• IUPAC Name: 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide
• SMILES: CC(C(=O)NC12CC(c3ccc(F)cc3)(C1)C2)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
• InChI: InChI=1S/C27H26F3N3O/c1-14(25(34)32-27-10-26(11-27,12-27)15-2-4-16(28)5-3-15)24-18-6-17(7-19(18)24)33-13-31-22-8-20(29)21(30)9-23(22)33/h2-5,8-9,13-14,17-19,24H,6-7,10-12H2,1H3,(H,32,34)/t14?,17?,18-,19+,24?,26?,27?
• InChIKey: GXCPTWROISZVDQ-OUVLVPRVSA-N
• XLogP: 5.28
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide?

The IUPAC name of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide (CID 146318383) is 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide.

What is the SMILES notation for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide?

The canonical SMILES for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide is CC(C(=O)NC12CC(c3ccc(F)cc3)(C1)C2)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.

What is the InChIKey of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide?

The InChIKey is GXCPTWROISZVDQ-OUVLVPRVSA-N. The full InChI is InChI=1S/C27H26F3N3O/c1-14(25(34)32-27-10-26(11-27,12-27)15-2-4-16(28)5-3-15)24-18-6-17(7-19(18)24)33-13-31-22-8-20(29)21(30)9-23(22)33/h2-5,8-9,13-14,17-19,24H,6-7,10-12H2,1H3,(H,32,34)/t14?,17?,18-,19+,24?,26?,27?.

What are the key properties of 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide?

2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide has a molecular weight of 465.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]propanamide is sourced from PubChem (CID 146318383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).