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

C27H33Cl2NO3 — CID 58574017

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

(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 58574017) has the molecular formula C27H33Cl2NO3 and a molecular weight of 490.47 g/mol. Its IUPAC name is (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
• PubChem CID: 58574017
• Molecular Formula: C27H33Cl2NO3
• Molecular Weight: 490.47 g/mol
• Exact Mass: 489.18
• IUPAC Name: (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
• SMILES: C=CC[C@@]1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@@H](CC)CC(C)(O)O)C1=O
• InChI: InChI=1S/C27H33Cl2NO3/c1-5-14-26(3)17-23(19-8-7-9-21(29)15-19)24(18-10-12-20(28)13-11-18)30(25(26)31)22(6-2)16-27(4,32)33/h5,7-13,15,22-24,32-33H,1,6,14,16-17H2,2-4H3/t22-,23?,24?,26-/m0/s1
• InChIKey: UEHVFXCSRGXGOT-IDABCOFVSA-N
• XLogP: 6.50
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 58574017) is (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.

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

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

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

The InChIKey is UEHVFXCSRGXGOT-IDABCOFVSA-N. The full InChI is InChI=1S/C27H33Cl2NO3/c1-5-14-26(3)17-23(19-8-7-9-21(29)15-19)24(18-10-12-20(28)13-11-18)30(25(26)31)22(6-2)16-27(4,32)33/h5,7-13,15,22-24,32-33H,1,6,14,16-17H2,2-4H3/t22-,23?,24?,26-/m0/s1.

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

(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 490.47 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58574017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).