(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one

C34H39Cl2NO4 — CID 58573529

About (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one (PubChem CID 58573529) has the molecular formula C34H39Cl2NO4 and a molecular weight of 596.60 g/mol. Its IUPAC name is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one
• PubChem CID: 58573529
• Molecular Formula: C34H39Cl2NO4
• Molecular Weight: 596.60 g/mol
• Exact Mass: 595.23
• IUPAC Name: (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@]1(CCOCc2ccc(OC)cc2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CO)C1=O
• InChI: InChI=1S/C34H39Cl2NO4/c1-4-17-34(18-19-41-23-24-9-15-30(40-3)16-10-24)21-31(26-7-6-8-28(36)20-26)32(25-11-13-27(35)14-12-25)37(33(34)39)29(5-2)22-38/h4,6-16,20,29,31-32,38H,1,5,17-19,21-23H2,2-3H3/t29-,31+,32+,34-/m0/s1
• InChIKey: NWVXMZXTARMWNM-OTLKBGDTSA-N
• XLogP: 8.00
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one (CID 58573529) is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one is C=CC[C@]1(CCOCc2ccc(OC)cc2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CO)C1=O.

What is the InChIKey of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one?

The InChIKey is NWVXMZXTARMWNM-OTLKBGDTSA-N. The full InChI is InChI=1S/C34H39Cl2NO4/c1-4-17-34(18-19-41-23-24-9-15-30(40-3)16-10-24)21-31(26-7-6-8-28(36)20-26)32(25-11-13-27(35)14-12-25)37(33(34)39)29(5-2)22-38/h4,6-16,20,29,31-32,38H,1,5,17-19,21-23H2,2-3H3/t29-,31+,32+,34-/m0/s1.

What are the key properties of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one?

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 596.60 g/mol, XLogP of 8.00, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58573529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).