[4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C36H37F2N3O — CID 177142307

About [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142307) has the molecular formula C36H37F2N3O and a molecular weight of 565.71 g/mol. Its IUPAC name is [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 177142307
• Molecular Formula: C36H37F2N3O
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: C=Cc1cc(F)cc(/C(=C/CC)c2ccc(C(=O)N3CCC(c4nc5ccccc5n4C(C)F)CC3)cc2/C=C/C)c1
• InChI: InChI=1S/C36H37F2N3O/c1-5-10-27-22-28(14-15-32(27)31(11-6-2)29-20-25(7-3)21-30(38)23-29)36(42)40-18-16-26(17-19-40)35-39-33-12-8-9-13-34(33)41(35)24(4)37/h5,7-15,20-24,26H,3,6,16-19H2,1-2,4H3/b10-5+,31-11-
• InChIKey: ZGGXWPOBPFCVQL-OSJYOCDTSA-N
• XLogP: 9.20
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142307) is [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is C=Cc1cc(F)cc(/C(=C/CC)c2ccc(C(=O)N3CCC(c4nc5ccccc5n4C(C)F)CC3)cc2/C=C/C)c1.

What is the InChIKey of [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is ZGGXWPOBPFCVQL-OSJYOCDTSA-N. The full InChI is InChI=1S/C36H37F2N3O/c1-5-10-27-22-28(14-15-32(27)31(11-6-2)29-20-25(7-3)21-30(38)23-29)36(42)40-18-16-26(17-19-40)35-39-33-12-8-9-13-34(33)41(35)24(4)37/h5,7-15,20-24,26H,3,6,16-19H2,1-2,4H3/b10-5+,31-11-.

What are the key properties of [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 565.71 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-1-(3-ethenyl-5-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).