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

C29H35Cl2NO2 — CID 58573629

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

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 58573629) has the molecular formula C29H35Cl2NO2 and a molecular weight of 500.51 g/mol. Its IUPAC name is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 58573629
• Molecular Formula: C29H35Cl2NO2
• Molecular Weight: 500.51 g/mol
• Exact Mass: 499.20
• IUPAC Name: (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-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)COCC2CC2)C1=O
• InChI: InChI=1S/C29H35Cl2NO2/c1-4-15-29(3)17-26(22-7-6-8-24(31)16-22)27(21-11-13-23(30)14-12-21)32(28(29)33)25(5-2)19-34-18-20-9-10-20/h4,6-8,11-14,16,20,25-27H,1,5,9-10,15,17-19H2,2-3H3/t25-,26+,27?,29-/m0/s1
• InChIKey: CSUIMXSHVGGDPA-JYZUEOAFSA-N
• XLogP: 7.84
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
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)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 58573629) is (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.

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

The canonical SMILES for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-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)COCC2CC2)C1=O.

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

The InChIKey is CSUIMXSHVGGDPA-JYZUEOAFSA-N. The full InChI is InChI=1S/C29H35Cl2NO2/c1-4-15-29(3)17-26(22-7-6-8-24(31)16-22)27(21-11-13-23(30)14-12-21)32(28(29)33)25(5-2)19-34-18-20-9-10-20/h4,6-8,11-14,16,20,25-27H,1,5,9-10,15,17-19H2,2-3H3/t25-,26+,27?,29-/m0/s1.

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

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 500.51 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58573629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).