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

C31H43Cl2NO — CID 162218660

IUPAC(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane
SMILESC.C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CCC(C)C)C(C)C)C1=O
InChIInChI=1S/C30H39Cl2NO.CH4/c1-7-17-30(6)19-26(23-9-8-10-25(32)18-23)28(22-12-14-24(31)15-13-22)33(29(30)34)27(21(4)5)16-11-20(2)3;/h7-10,12-15,18,20-21,26-28H,1,11,16-17,19H2,2-6H3;1H4/t26-,27-,28-,30+;/m1./s1
InChIKeyZTVAACYUKLSKSN-YIYFZABRSA-N
MW516.60 g/mol
LogP9.73
Rot. Bonds9

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

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane (PubChem CID 162218660) has the molecular formula C31H43Cl2NO and a molecular weight of 516.60 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane
PubChem CID162218660
Molecular FormulaC31H43Cl2NO
Molecular Weight516.60 g/mol
Exact Mass515.27
IUPAC Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane
SMILESC.C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CCC(C)C)C(C)C)C1=O
InChIInChI=1S/C30H39Cl2NO.CH4/c1-7-17-30(6)19-26(23-9-8-10-25(32)18-23)28(22-12-14-24(31)15-13-22)33(29(30)34)27(21(4)5)16-11-20(2)3;/h7-10,12-15,18,20-21,26-28H,1,11,16-17,19H2,2-6H3;1H4/t26-,27-,28-,30+;/m1./s1
InChIKeyZTVAACYUKLSKSN-YIYFZABRSA-N
XLogP9.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane with MolForge

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Related Compounds

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one
CID 122595408
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxy-4-methylpentan-3-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 170188567
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S,3S)-2-methylsulfonylpentan-3-yl]-3-prop-2-enylpiperidin-2-one
CID 58573224
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 88546685
(2S)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 86660728
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67999318
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxypropyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67999556
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573099
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
(2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde
CID 154430540
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane?
The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane (CID 162218660) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane.
What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane?
The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane is C.C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CCC(C)C)C(C)C)C1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane?
The InChIKey is ZTVAACYUKLSKSN-YIYFZABRSA-N. The full InChI is InChI=1S/C30H39Cl2NO.CH4/c1-7-17-30(6)19-26(23-9-8-10-25(32)18-23)28(22-12-14-24(31)15-13-22)33(29(30)34)27(21(4)5)16-11-20(2)3;/h7-10,12-15,18,20-21,26-28H,1,11,16-17,19H2,2-6H3;1H4/t26-,27-,28-,30+;/m1./s1.
What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane?
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane has a molecular weight of 516.60 g/mol, XLogP of 9.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one;methane is sourced from PubChem (CID 162218660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).