5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one

C28H32Cl2F3NO — CID 123826317

About 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one

5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one (PubChem CID 123826317) has the molecular formula C28H32Cl2F3NO and a molecular weight of 526.47 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one
• PubChem CID: 123826317
• Molecular Formula: C28H32Cl2F3NO
• Molecular Weight: 526.47 g/mol
• Exact Mass: 525.18
• IUPAC Name: 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one
• SMILES: C=CCC1(CC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CCC(F)(F)F)C1=O
• InChI: InChI=1S/C28H32Cl2F3NO/c1-4-15-27(6-3)18-24(20-8-7-9-22(30)17-20)25(19-10-12-21(29)13-11-19)34(26(27)35)23(5-2)14-16-28(31,32)33/h4,7-13,17,23-25H,1,5-6,14-16,18H2,2-3H3
• InChIKey: PTVFACISKNFGIJ-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one?

The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one (CID 123826317) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one.

What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one?

The canonical SMILES for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one is C=CCC1(CC)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CCC(F)(F)F)C1=O.

What is the InChIKey of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one?

The InChIKey is PTVFACISKNFGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2F3NO/c1-4-15-27(6-3)18-24(20-8-7-9-22(30)17-20)25(19-10-12-21(29)13-11-19)34(26(27)35)23(5-2)14-16-28(31,32)33/h4,7-13,17,23-25H,1,5-6,14-16,18H2,2-3H3.

What are the key properties of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one?

5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one has a molecular weight of 526.47 g/mol, XLogP of 9.14, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one is sourced from PubChem (CID 123826317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).