(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one

C29H39Cl2NO — CID 122595408

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one (PubChem CID 122595408) has the molecular formula C29H39Cl2NO and a molecular weight of 488.54 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one
• PubChem CID: 122595408
• Molecular Formula: C29H39Cl2NO
• Molecular Weight: 488.54 g/mol
• Exact Mass: 487.24
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one
• SMILES: CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CCC(C)C)C(C)C)C1=O
• InChI: InChI=1S/C29H39Cl2NO/c1-7-29(6)18-25(22-9-8-10-24(31)17-22)27(21-12-14-23(30)15-13-21)32(28(29)33)26(20(4)5)16-11-19(2)3/h8-10,12-15,17,19-20,25-27H,7,11,16,18H2,1-6H3/t25-,26-,27-,29+/m1/s1
• InChIKey: ZGXJCYSHHFGUOD-GKWDUZDBSA-N
• XLogP: 8.93
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one (CID 122595408) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one?

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

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one?

The InChIKey is ZGXJCYSHHFGUOD-GKWDUZDBSA-N. The full InChI is InChI=1S/C29H39Cl2NO/c1-7-29(6)18-25(22-9-8-10-24(31)17-22)27(21-12-14-23(30)15-13-21)32(28(29)33)26(20(4)5)16-11-19(2)3/h8-10,12-15,17,19-20,25-27H,7,11,16,18H2,1-6H3/t25-,26-,27-,29+/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one has a molecular weight of 488.54 g/mol, XLogP of 8.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one is sourced from PubChem (CID 122595408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).