[4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone

C34H37FN4O — CID 177142771

About [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone

[4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone (PubChem CID 177142771) has the molecular formula C34H37FN4O and a molecular weight of 536.70 g/mol. Its IUPAC name is [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone
• PubChem CID: 177142771
• Molecular Formula: C34H37FN4O
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.30
• IUPAC Name: [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone
• SMILES: CCC(C)/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C3CC3)CC2)cc1C
• InChI: InChI=1S/C34H37FN4O/c1-4-23(3)36-32(25-8-7-9-27(35)21-25)29-15-12-26(20-22(29)2)34(40)38-18-16-24(17-19-38)33-37-30-10-5-6-11-31(30)39(33)28-13-14-28/h5-12,15,20-21,23-24,28H,4,13-14,16-19H2,1-3H3/b36-32+
• InChIKey: VXGTVUZDVHOOHA-WIKZRCHHSA-N
• XLogP: 7.47
• TPSA: 50.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
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-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone?

The IUPAC name of [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone (CID 177142771) is [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone?

The canonical SMILES for [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone is CCC(C)/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C3CC3)CC2)cc1C.

What is the InChIKey of [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone?

The InChIKey is VXGTVUZDVHOOHA-WIKZRCHHSA-N. The full InChI is InChI=1S/C34H37FN4O/c1-4-23(3)36-32(25-8-7-9-27(35)21-25)29-15-12-26(20-22(29)2)34(40)38-18-16-24(17-19-38)33-37-30-10-5-6-11-31(30)39(33)28-13-14-28/h5-12,15,20-21,23-24,28H,4,13-14,16-19H2,1-3H3/b36-32+.

What are the key properties of [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone?

[4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 536.70 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-butan-2-yl-C-(3-fluorophenyl)carbonimidoyl]-3-methylphenyl]-[4-(1-cyclopropylbenzimidazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 177142771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).