(3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one

C29H31Cl2N3O2 — CID 89481444

About (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 89481444) has the molecular formula C29H31Cl2N3O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 89481444
• Molecular Formula: C29H31Cl2N3O2
• Molecular Weight: 524.49 g/mol
• Exact Mass: 523.18
• IUPAC Name: (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](CC[C@H](c2ccc(Cl)cc2)c2nc(C3CC3)no2)NC1=O
• InChI: InChI=1S/C29H31Cl2N3O2/c1-3-15-29(2)17-24(20-5-4-6-22(31)16-20)25(32-28(29)35)14-13-23(18-9-11-21(30)12-10-18)27-33-26(34-36-27)19-7-8-19/h3-6,9-12,16,19,23-25H,1,7-8,13-15,17H2,2H3,(H,32,35)/t23-,24-,25+,29+/m1/s1
• InChIKey: WYXNJPUYJSLQSE-ANARSLNQSA-N
• XLogP: 7.42
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 89481444) is (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

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

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@H](CC[C@H](c2ccc(Cl)cc2)c2nc(C3CC3)no2)NC1=O.

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

The InChIKey is WYXNJPUYJSLQSE-ANARSLNQSA-N. The full InChI is InChI=1S/C29H31Cl2N3O2/c1-3-15-29(2)17-24(20-5-4-6-22(31)16-20)25(32-28(29)35)14-13-23(18-9-11-21(30)12-10-18)27-33-26(34-36-27)19-7-8-19/h3-6,9-12,16,19,23-25H,1,7-8,13-15,17H2,2H3,(H,32,35)/t23-,24-,25+,29+/m1/s1.

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

(3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 524.49 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-[(3R)-3-(4-chlorophenyl)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 89481444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).