[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone

C33H31FN4O — CID 177142622

About [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone

[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone (PubChem CID 177142622) has the molecular formula C33H31FN4O and a molecular weight of 518.64 g/mol. Its IUPAC name is [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone.

Molecular Properties

• Compound Name: [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone
• PubChem CID: 177142622
• Molecular Formula: C33H31FN4O
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.25
• IUPAC Name: [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone
• SMILES: [H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3CC3CC3)CC2)cc1C#CC
• InChI: InChI=1S/C33H31FN4O/c1-2-6-24-19-26(13-14-28(24)31(35)25-7-5-8-27(34)20-25)33(39)37-17-15-23(16-18-37)32-36-29-9-3-4-10-30(29)38(32)21-22-11-12-22/h3-5,7-10,13-14,19-20,22-23,35H,11-12,15-18,21H2,1H3/b35-31+
• InChIKey: JMKQXNVFBWYVMI-JSLDZMDGSA-N
• XLogP: 6.39
• TPSA: 61.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone?

The IUPAC name of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone (CID 177142622) is [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone.

What is the SMILES notation for [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone?

The canonical SMILES for [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone is [H]/N=C(\c1cccc(F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3CC3CC3)CC2)cc1C#CC.

What is the InChIKey of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone?

The InChIKey is JMKQXNVFBWYVMI-JSLDZMDGSA-N. The full InChI is InChI=1S/C33H31FN4O/c1-2-6-24-19-26(13-14-28(24)31(35)25-7-5-8-27(34)20-25)33(39)37-17-15-23(16-18-37)32-36-29-9-3-4-10-30(29)38(32)21-22-11-12-22/h3-5,7-10,13-14,19-20,22-23,35H,11-12,15-18,21H2,1H3/b35-31+.

What are the key properties of [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone?

[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone has a molecular weight of 518.64 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(cyclopropylmethyl)benzimidazol-2-yl]piperidin-1-yl]-[4-(3-fluorobenzenecarboximidoyl)-3-prop-1-ynylphenyl]methanone is sourced from PubChem (CID 177142622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).