(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one

C25H25Cl2N3O — CID 58573830

About (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one (PubChem CID 58573830) has the molecular formula C25H25Cl2N3O and a molecular weight of 454.40 g/mol. Its IUPAC name is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one
• PubChem CID: 58573830
• Molecular Formula: C25H25Cl2N3O
• Molecular Weight: 454.40 g/mol
• Exact Mass: 453.14
• IUPAC Name: (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(c2cnn(C)c2)C1=O
• InChI: InChI=1S/C25H25Cl2N3O/c1-4-12-25(2)14-22(18-6-5-7-20(27)13-18)23(17-8-10-19(26)11-9-17)30(24(25)31)21-15-28-29(3)16-21/h4-11,13,15-16,22-23H,1,12,14H2,2-3H3/t22-,23?,25+/m1/s1
• InChIKey: LOWKZYWCJPTRIM-XOTJBQCQSA-N
• XLogP: 6.57
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one (CID 58573830) is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one.

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

The canonical SMILES for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(c2cnn(C)c2)C1=O.

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

The InChIKey is LOWKZYWCJPTRIM-XOTJBQCQSA-N. The full InChI is InChI=1S/C25H25Cl2N3O/c1-4-12-25(2)14-22(18-6-5-7-20(27)13-18)23(17-8-10-19(26)11-9-17)30(24(25)31)21-15-28-29(3)16-21/h4-11,13,15-16,22-23H,1,12,14H2,2-3H3/t22-,23?,25+/m1/s1.

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

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one has a molecular weight of 454.40 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58573830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).