(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one

C29H39Cl2NOS — CID 166835251

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one (PubChem CID 166835251) has the molecular formula C29H39Cl2NOS and a molecular weight of 520.61 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one
• PubChem CID: 166835251
• Molecular Formula: C29H39Cl2NOS
• Molecular Weight: 520.61 g/mol
• Exact Mass: 519.21
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one
• SMILES: CCC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CSC(C)C)C(C)C)C1=O
• InChI: InChI=1S/C29H39Cl2NOS/c1-7-15-29(6)17-25(22-9-8-10-24(31)16-22)27(21-11-13-23(30)14-12-21)32(28(29)33)26(19(2)3)18-34-20(4)5/h8-14,16,19-20,25-27H,7,15,17-18H2,1-6H3/t25-,26?,27-,29+/m1/s1
• InChIKey: SUOOEFRDABKIQC-UXKYPMGFSA-N
• XLogP: 9.02
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one (CID 166835251) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one is CCC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CSC(C)C)C(C)C)C1=O.

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one?

The InChIKey is SUOOEFRDABKIQC-UXKYPMGFSA-N. The full InChI is InChI=1S/C29H39Cl2NOS/c1-7-15-29(6)17-25(22-9-8-10-24(31)16-22)27(21-11-13-23(30)14-12-21)32(28(29)33)26(19(2)3)18-34-20(4)5/h8-14,16,19-20,25-27H,7,15,17-18H2,1-6H3/t25-,26?,27-,29+/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one has a molecular weight of 520.61 g/mol, XLogP of 9.02, 9 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)-3-methyl-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-propylpiperidin-2-one is sourced from PubChem (CID 166835251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).