5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one

C27H32Cl2N2O — CID 77384498

About 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one

5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 77384498) has the molecular formula C27H32Cl2N2O and a molecular weight of 471.47 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 77384498
• Molecular Formula: C27H32Cl2N2O
• Molecular Weight: 471.47 g/mol
• Exact Mass: 470.19
• IUPAC Name: 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CNC)C2CC2)C1=O
• InChI: InChI=1S/C27H32Cl2N2O/c1-4-14-27(2)16-23(20-6-5-7-22(29)15-20)25(19-10-12-21(28)13-11-19)31(26(27)32)24(17-30-3)18-8-9-18/h4-7,10-13,15,18,23-25,30H,1,8-9,14,16-17H2,2-3H3
• InChIKey: XDBKPKPZZZUUHG-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	6.63
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 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 77384498) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

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

The canonical SMILES for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CNC)C2CC2)C1=O.

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

The InChIKey is XDBKPKPZZZUUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O/c1-4-14-27(2)16-23(20-6-5-7-22(29)15-20)25(19-10-12-21(28)13-11-19)31(26(27)32)24(17-30-3)18-8-9-18/h4-7,10-13,15,18,23-25,30H,1,8-9,14,16-17H2,2-3H3.

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

5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 471.47 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 77384498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).