(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one

C28H32Cl2F3NO2 — CID 170188554

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one (PubChem CID 170188554) has the molecular formula C28H32Cl2F3NO2 and a molecular weight of 542.47 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one
• PubChem CID: 170188554
• Molecular Formula: C28H32Cl2F3NO2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.18
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC(C)(O)C(F)(F)F)C1=O
• InChI: InChI=1S/C28H32Cl2F3NO2/c1-5-14-26(3)17-23(19-8-7-9-21(30)15-19)24(18-10-12-20(29)13-11-18)34(25(26)35)22(6-2)16-27(4,36)28(31,32)33/h5,7-13,15,22-24,36H,1,6,14,16-17H2,2-4H3/t22?,23-,24-,26+,27?/m1/s1
• InChIKey: VJMIEHNLCUKQLC-ICDYKQTMSA-N
• XLogP: 8.11
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one (CID 170188554) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CC)CC(C)(O)C(F)(F)F)C1=O.

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one?

The InChIKey is VJMIEHNLCUKQLC-ICDYKQTMSA-N. The full InChI is InChI=1S/C28H32Cl2F3NO2/c1-5-14-26(3)17-23(19-8-7-9-21(30)15-19)24(18-10-12-20(29)13-11-18)34(25(26)35)22(6-2)16-27(4,36)28(31,32)33/h5,7-13,15,22-24,36H,1,6,14,16-17H2,2-4H3/t22?,23-,24-,26+,27?/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one has a molecular weight of 542.47 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one is sourced from PubChem (CID 170188554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).