[4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C32H33F3N4O — CID 177142941

About [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142941) has the molecular formula C32H33F3N4O and a molecular weight of 546.64 g/mol. Its IUPAC name is [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 177142941
• Molecular Formula: C32H33F3N4O
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.26
• IUPAC Name: [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: [H]/N=C(\c1cccc(C(C)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)CC)CC2)cc1C
• InChI: InChI=1S/C32H33F3N4O/c1-4-28(33)39-27-11-6-5-10-26(27)37-30(39)21-14-16-38(17-15-21)31(40)23-12-13-25(20(2)18-23)29(36)22-8-7-9-24(19-22)32(3,34)35/h5-13,18-19,21,28,36H,4,14-17H2,1-3H3/b36-29+
• InChIKey: LGUSOZSOFFTFOW-ZONNCAFXSA-N
• XLogP: 7.77
• TPSA: 61.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142941) is [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is [H]/N=C(\c1cccc(C(C)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)CC)CC2)cc1C.

What is the InChIKey of [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is LGUSOZSOFFTFOW-ZONNCAFXSA-N. The full InChI is InChI=1S/C32H33F3N4O/c1-4-28(33)39-27-11-6-5-10-26(27)37-30(39)21-14-16-38(17-15-21)31(40)23-12-13-25(20(2)18-23)29(36)22-8-7-9-24(19-22)32(3,34)35/h5-13,18-19,21,28,36H,4,14-17H2,1-3H3/b36-29+.

What are the key properties of [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 546.64 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(1,1-difluoroethyl)benzenecarboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).