(Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one

C30H31F2NO3 — CID 126494945

About (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one

(Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one (PubChem CID 126494945) has the molecular formula C30H31F2NO3 and a molecular weight of 491.58 g/mol. Its IUPAC name is (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one
• PubChem CID: 126494945
• Molecular Formula: C30H31F2NO3
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.23
• IUPAC Name: (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one
• SMILES: COc1ccc(CC/C(=C/C(=O)N2CCC(O)(c3ccc(CF)cc3)CC2)c2ccccc2)cc1F
• InChI: InChI=1S/C30H31F2NO3/c1-36-28-14-10-22(19-27(28)32)7-11-25(24-5-3-2-4-6-24)20-29(34)33-17-15-30(35,16-18-33)26-12-8-23(21-31)9-13-26/h2-6,8-10,12-14,19-20,35H,7,11,15-18,21H2,1H3/b25-20-
• InChIKey: IIGODVGDBFCTLT-QQTULTPQSA-N
• XLogP: 5.83
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one?

The IUPAC name of (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one (CID 126494945) is (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one.

What is the SMILES notation for (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one?

The canonical SMILES for (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one is COc1ccc(CC/C(=C/C(=O)N2CCC(O)(c3ccc(CF)cc3)CC2)c2ccccc2)cc1F.

What is the InChIKey of (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one?

The InChIKey is IIGODVGDBFCTLT-QQTULTPQSA-N. The full InChI is InChI=1S/C30H31F2NO3/c1-36-28-14-10-22(19-27(28)32)7-11-25(24-5-3-2-4-6-24)20-29(34)33-17-15-30(35,16-18-33)26-12-8-23(21-31)9-13-26/h2-6,8-10,12-14,19-20,35H,7,11,15-18,21H2,1H3/b25-20-.

What are the key properties of (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one?

(Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one has a molecular weight of 491.58 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-(3-fluoro-4-methoxyphenyl)-1-[4-[4-(fluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-phenylpent-2-en-1-one is sourced from PubChem (CID 126494945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).