(4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile

C32H40Cl2N2O3 — CID 58573326

IUPAC(4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile
SMILESCC[C@@H](CC(C)(C)C#N)N1C(=O)[C@@](C)(CC2COC(C)(C)O2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H40Cl2N2O3/c1-7-25(16-30(2,3)20-35)36-28(21-11-13-23(33)14-12-21)27(22-9-8-10-24(34)15-22)18-32(6,29(36)37)17-26-19-38-31(4,5)39-26/h8-15,25-28H,7,16-19H2,1-6H3/t25-,26?,27+,28+,32-/m0/s1
InChIKeyQCOJBRZVOBNJDI-IUIUZUMBSA-N
MW571.59 g/mol
LogP8.32
Rot. Bonds8

About (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile

(4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile (PubChem CID 58573326) has the molecular formula C32H40Cl2N2O3 and a molecular weight of 571.59 g/mol. Its IUPAC name is (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name(4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile
PubChem CID58573326
Molecular FormulaC32H40Cl2N2O3
Molecular Weight571.59 g/mol
Exact Mass570.24
IUPAC Name(4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile
SMILESCC[C@@H](CC(C)(C)C#N)N1C(=O)[C@@](C)(CC2COC(C)(C)O2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H40Cl2N2O3/c1-7-25(16-30(2,3)20-35)36-28(21-11-13-23(33)14-12-21)27(22-9-8-10-24(34)15-22)18-32(6,29(36)37)17-26-19-38-31(4,5)39-26/h8-15,25-28H,7,16-19H2,1-6H3/t25-,26?,27+,28+,32-/m0/s1
InChIKeyQCOJBRZVOBNJDI-IUIUZUMBSA-N
XLogP8.32
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile with MolForge

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Related Compounds

4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile
CID 149016103
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999850
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methylpiperidin-2-one
CID 58573576
(2S)-2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]butanal
CID 129153505
4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile
CID 123186528
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1-(1-ethylsulfonylpent-1-en-3-yl)-3-methylpiperidin-2-one
CID 123900896
(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58574017
(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
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one
CID 58573694
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 149376462
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one
CID 170188554
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile?
The IUPAC name of (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile (CID 58573326) is (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile?
The canonical SMILES for (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile is CC[C@@H](CC(C)(C)C#N)N1C(=O)[C@@](C)(CC2COC(C)(C)O2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile?
The InChIKey is QCOJBRZVOBNJDI-IUIUZUMBSA-N. The full InChI is InChI=1S/C32H40Cl2N2O3/c1-7-25(16-30(2,3)20-35)36-28(21-11-13-23(33)14-12-21)27(22-9-8-10-24(34)15-22)18-32(6,29(36)37)17-26-19-38-31(4,5)39-26/h8-15,25-28H,7,16-19H2,1-6H3/t25-,26?,27+,28+,32-/m0/s1.
What are the key properties of (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile?
(4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile has a molecular weight of 571.59 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 58573326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).