(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one

C29H34Cl2F3NO2 — CID 170188514

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one (PubChem CID 170188514) has the molecular formula C29H34Cl2F3NO2 and a molecular weight of 556.50 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-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-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one
• PubChem CID: 170188514
• Molecular Formula: C29H34Cl2F3NO2
• Molecular Weight: 556.50 g/mol
• Exact Mass: 555.19
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-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)CCC(C)(O)C(F)(F)F)C1=O
• InChI: InChI=1S/C29H34Cl2F3NO2/c1-5-15-27(3)18-24(20-8-7-9-22(31)17-20)25(19-10-12-21(30)13-11-19)35(26(27)36)23(6-2)14-16-28(4,37)29(32,33)34/h5,7-13,17,23-25,37H,1,6,14-16,18H2,2-4H3/t23?,24-,25-,27+,28?/m1/s1
• InChIKey: YBIUCABCYKYEHI-ZWCXUAEOSA-N
• XLogP: 8.51
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	8.51
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-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-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-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one (CID 170188514) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-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-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-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-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-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)CCC(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-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one?

The InChIKey is YBIUCABCYKYEHI-ZWCXUAEOSA-N. The full InChI is InChI=1S/C29H34Cl2F3NO2/c1-5-15-27(3)18-24(20-8-7-9-22(31)17-20)25(19-10-12-21(30)13-11-19)35(26(27)36)23(6-2)14-16-28(4,37)29(32,33)34/h5,7-13,17,23-25,37H,1,6,14-16,18H2,2-4H3/t23?,24-,25-,27+,28?/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one has a molecular weight of 556.50 g/mol, XLogP of 8.51, 9 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-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one is sourced from PubChem (CID 170188514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).