(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one

C27H28Cl2F3NOS — CID 129153598

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 129153598) has the molecular formula C27H28Cl2F3NOS and a molecular weight of 542.49 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 129153598
• Molecular Formula: C27H28Cl2F3NOS
• Molecular Weight: 542.49 g/mol
• Exact Mass: 541.12
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CSC(F)(F)F)C2CC2)C1=O
• InChI: InChI=1S/C27H28Cl2F3NOS/c1-3-13-26(2)15-22(19-5-4-6-21(29)14-19)24(18-9-11-20(28)12-10-18)33(25(26)34)23(17-7-8-17)16-35-27(30,31)32/h3-6,9-12,14,17,22-24H,1,7-8,13,15-16H2,2H3/t22-,23?,24-,26+/m1/s1
• InChIKey: FBORLRVDDLILFS-BBTRSQCDSA-N
• XLogP: 8.66
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
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)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 129153598) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CSC(F)(F)F)C2CC2)C1=O.

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The InChIKey is FBORLRVDDLILFS-BBTRSQCDSA-N. The full InChI is InChI=1S/C27H28Cl2F3NOS/c1-3-13-26(2)15-22(19-5-4-6-21(29)14-19)24(18-9-11-20(28)12-10-18)33(25(26)34)23(17-7-8-17)16-35-27(30,31)32/h3-6,9-12,14,17,22-24H,1,7-8,13,15-16H2,2H3/t22-,23?,24-,26+/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 542.49 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 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)-1-[1-cyclopropyl-2-(trifluoromethylsulfanyl)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 129153598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).