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 149016103

IUPAC4-[(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
SMILESCCC(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+/m1/s1
InChIKeyQCOJBRZVOBNJDI-YBXJADICSA-N
MW571.59 g/mol
LogP8.32
Rot. Bonds8

About 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

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 149016103) has the molecular formula C32H40Cl2N2O3 and a molecular weight of 571.59 g/mol. Its IUPAC name is 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 Name4-[(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 CID149016103
Molecular FormulaC32H40Cl2N2O3
Molecular Weight571.59 g/mol
Exact Mass570.24
IUPAC Name4-[(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
SMILESCCC(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+/m1/s1
InChIKeyQCOJBRZVOBNJDI-YBXJADICSA-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 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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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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 CCC(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 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-YBXJADICSA-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+/m1/s1.
What are the key properties of 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?
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 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 149016103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).