(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one

C29H33Cl2NO4 — CID 138642426

About (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one

(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one (PubChem CID 138642426) has the molecular formula C29H33Cl2NO4 and a molecular weight of 530.49 g/mol. Its IUPAC name is (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one
• PubChem CID: 138642426
• Molecular Formula: C29H33Cl2NO4
• Molecular Weight: 530.49 g/mol
• Exact Mass: 529.18
• IUPAC Name: (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one
• SMILES: COC1OC1C1([C@@]2(C)C[C@H](c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N([C@H](CO)C3CC3)C2=O)CC1
• InChI: InChI=1S/C29H33Cl2NO4/c1-28(29(12-13-29)25-26(35-2)36-25)15-22(19-4-3-5-21(31)14-19)24(18-8-10-20(30)11-9-18)32(27(28)34)23(16-33)17-6-7-17/h3-5,8-11,14,17,22-26,33H,6-7,12-13,15-16H2,1-2H3/t22-,23-,24?,25?,26?,28+/m1/s1
• InChIKey: PYFHQTSITUIGEW-AQAVKHOUSA-N
• XLogP: 5.98
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one?

The IUPAC name of (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one (CID 138642426) is (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one.

What is the SMILES notation for (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one?

The canonical SMILES for (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one is COC1OC1C1([C@@]2(C)C[C@H](c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N([C@H](CO)C3CC3)C2=O)CC1.

What is the InChIKey of (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one?

The InChIKey is PYFHQTSITUIGEW-AQAVKHOUSA-N. The full InChI is InChI=1S/C29H33Cl2NO4/c1-28(29(12-13-29)25-26(35-2)36-25)15-22(19-4-3-5-21(31)14-19)24(18-8-10-20(30)11-9-18)32(27(28)34)23(16-33)17-6-7-17/h3-5,8-11,14,17,22-26,33H,6-7,12-13,15-16H2,1-2H3/t22-,23-,24?,25?,26?,28+/m1/s1.

What are the key properties of (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one?

(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one has a molecular weight of 530.49 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 138642426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).