(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one

C33H38Cl2N2O — CID 121336897

About (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one (PubChem CID 121336897) has the molecular formula C33H38Cl2N2O and a molecular weight of 549.59 g/mol. Its IUPAC name is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one
• PubChem CID: 121336897
• Molecular Formula: C33H38Cl2N2O
• Molecular Weight: 549.59 g/mol
• Exact Mass: 548.24
• IUPAC Name: (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](CC)CNCc2ccc(C)cc2)C1=O
• InChI: InChI=1S/C33H38Cl2N2O/c1-5-18-33(4)20-30(26-8-7-9-28(35)19-26)31(25-14-16-27(34)17-15-25)37(32(33)38)29(6-2)22-36-21-24-12-10-23(3)11-13-24/h5,7-17,19,29-31,36H,1,6,18,20-22H2,2-4H3/t29-,30+,31?,33-/m0/s1
• InChIKey: DHYRMZGSSCWMRH-TUOSCBPDSA-N
• XLogP: 8.51
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
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)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one (CID 121336897) is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](CC)CNCc2ccc(C)cc2)C1=O.

What is the InChIKey of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one?

The InChIKey is DHYRMZGSSCWMRH-TUOSCBPDSA-N. The full InChI is InChI=1S/C33H38Cl2N2O/c1-5-18-33(4)20-30(26-8-7-9-28(35)19-26)31(25-14-16-27(34)17-15-25)37(32(33)38)29(6-2)22-36-21-24-12-10-23(3)11-13-24/h5,7-17,19,29-31,36H,1,6,18,20-22H2,2-4H3/t29-,30+,31?,33-/m0/s1.

What are the key properties of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one?

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 549.59 g/mol, XLogP of 8.51, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(4-methylphenyl)methylamino]butan-2-yl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 121336897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).