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

C56H70Cl4N2O4 — CID 161108671

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

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 161108671) has the molecular formula C56H70Cl4N2O4 and a molecular weight of 977.00 g/mol. Its IUPAC name is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 161108671
• Molecular Formula: C56H70Cl4N2O4
• Molecular Weight: 977.00 g/mol
• Exact Mass: 974.41
• IUPAC Name: (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](CC)CC(C)(C)O)C1=O.C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](CC)CC(C)(C)O)C1=O
• InChI: InChI=1S/2C28H35Cl2NO2/c2*1-6-15-28(5)18-24(20-9-8-10-22(30)16-20)25(19-11-13-21(29)14-12-19)31(26(28)32)23(7-2)17-27(3,4)33/h2*6,8-14,16,23-25,33H,1,7,15,17-18H2,2-5H3/t2*23-,24+,25?,28-/m00/s1
• InChIKey: UJKFHVPORLPFED-BCAAIGBYSA-N
• XLogP: 15.15
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.00
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	2
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)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 161108671) is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.

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

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

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

The InChIKey is UJKFHVPORLPFED-BCAAIGBYSA-N. The full InChI is InChI=1S/2C28H35Cl2NO2/c2*1-6-15-28(5)18-24(20-9-8-10-22(30)16-20)25(19-11-13-21(29)14-12-19)31(26(28)32)23(7-2)17-27(3,4)33/h2*6,8-14,16,23-25,33H,1,7,15,17-18H2,2-5H3/t2*23-,24+,25?,28-/m00/s1.

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

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 977.00 g/mol, XLogP of 15.15, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 161108671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).