[4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C34H37F2N3O — CID 177142809

About [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142809) has the molecular formula C34H37F2N3O and a molecular weight of 541.69 g/mol. Its IUPAC name is [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 177142809
• Molecular Formula: C34H37F2N3O
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: C/C=C(/c1cccc(C(C)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)CC)CC2)cc1C
• InChI: InChI=1S/C34H37F2N3O/c1-5-28(26-11-9-10-25(21-26)23(4)35)29-15-14-27(20-22(29)3)34(40)38-18-16-24(17-19-38)33-37-30-12-7-8-13-31(30)39(33)32(36)6-2/h5,7-15,20-21,23-24,32H,6,16-19H2,1-4H3/b28-5-
• InChIKey: PFAINCARERKRNI-XNUQMYNASA-N
• XLogP: 8.72
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142809) is [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is C/C=C(/c1cccc(C(C)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(F)CC)CC2)cc1C.

What is the InChIKey of [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is PFAINCARERKRNI-XNUQMYNASA-N. The full InChI is InChI=1S/C34H37F2N3O/c1-5-28(26-11-9-10-25(21-26)23(4)35)29-15-14-27(20-22(29)3)34(40)38-18-16-24(17-19-38)33-37-30-12-7-8-13-31(30)39(33)32(36)6-2/h5,7-15,20-21,23-24,32H,6,16-19H2,1-4H3/b28-5-.

What are the key properties of [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 541.69 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-1-[3-(1-fluoroethyl)phenyl]prop-1-enyl]-3-methylphenyl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).