(3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one

C26H29Cl2NO2 — CID 89480944

About (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 89480944) has the molecular formula C26H29Cl2NO2 and a molecular weight of 458.43 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 89480944
• Molecular Formula: C26H29Cl2NO2
• Molecular Weight: 458.43 g/mol
• Exact Mass: 457.16
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](CC(O)(c2ccc(Cl)cc2)C2CC2)NC1=O
• InChI: InChI=1S/C26H29Cl2NO2/c1-3-13-25(2)15-22(17-5-4-6-21(28)14-17)23(29-24(25)30)16-26(31,18-7-8-18)19-9-11-20(27)12-10-19/h3-6,9-12,14,18,22-23,31H,1,7-8,13,15-16H2,2H3,(H,29,30)/t22-,23+,25+,26?/m1/s1
• InChIKey: RUYQXQALFZQSFJ-GKEUDFJASA-N
• XLogP: 6.24
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
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,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 89480944) is (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](CC(O)(c2ccc(Cl)cc2)C2CC2)NC1=O.

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The InChIKey is RUYQXQALFZQSFJ-GKEUDFJASA-N. The full InChI is InChI=1S/C26H29Cl2NO2/c1-3-13-25(2)15-22(17-5-4-6-21(28)14-17)23(29-24(25)30)16-26(31,18-7-8-18)19-9-11-20(27)12-10-19/h3-6,9-12,14,18,22-23,31H,1,7-8,13,15-16H2,2H3,(H,29,30)/t22-,23+,25+,26?/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 458.43 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)-2-cyclopropyl-2-hydroxyethyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 89480944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).