[4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C39H42F3N3O — CID 177143009

About [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177143009) has the molecular formula C39H42F3N3O and a molecular weight of 625.78 g/mol. Its IUPAC name is [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 177143009
• Molecular Formula: C39H42F3N3O
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.33
• IUPAC Name: [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: C=C(C/C=C(/c1cccc(C(C)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C)CC1CC1
• InChI: InChI=1S/C39H42F3N3O/c1-25(22-28-13-14-28)12-16-34(30-8-7-9-32(24-30)39(4,41)42)33-17-15-31(23-26(33)2)38(46)44-20-18-29(19-21-44)37-43-35-10-5-6-11-36(35)45(37)27(3)40/h5-11,15-17,23-24,27-29H,1,12-14,18-22H2,2-4H3/b34-16-
• InChIKey: FVQPJSVJPIACRF-MJXLXAJKSA-N
• XLogP: 10.14
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177143009) is [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is C=C(C/C=C(/c1cccc(C(C)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C)CC1CC1.

What is the InChIKey of [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is FVQPJSVJPIACRF-MJXLXAJKSA-N. The full InChI is InChI=1S/C39H42F3N3O/c1-25(22-28-13-14-28)12-16-34(30-8-7-9-32(24-30)39(4,41)42)33-17-15-31(23-26(33)2)38(46)44-20-18-29(19-21-44)37-43-35-10-5-6-11-36(35)45(37)27(3)40/h5-11,15-17,23-24,27-29H,1,12-14,18-22H2,2-4H3/b34-16-.

What are the key properties of [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 625.78 g/mol, XLogP of 10.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1Z)-4-(cyclopropylmethyl)-1-[3-(1,1-difluoroethyl)phenyl]penta-1,4-dienyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).