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

C28H35Cl2NO2 — CID 67999318

IUPAC(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CCC(C)O)C1=O
InChIInChI=1S/C28H35Cl2NO2/c1-5-16-28(4)18-25(21-8-7-9-23(30)17-21)26(20-11-13-22(29)14-12-20)31(27(28)33)24(6-2)15-10-19(3)32/h5,7-9,11-14,17,19,24-26,32H,1,6,10,15-16,18H2,2-4H3/t19?,24-,25+,26+,28-/m0/s1
InChIKeyKVTHABBHNSBLLE-PRLTVRJWSA-N
MW488.50 g/mol
LogP7.57
Rot. Bonds9

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

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 67999318) has the molecular formula C28H35Cl2NO2 and a molecular weight of 488.50 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID67999318
Molecular FormulaC28H35Cl2NO2
Molecular Weight488.50 g/mol
Exact Mass487.20
IUPAC Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CCC(C)O)C1=O
InChIInChI=1S/C28H35Cl2NO2/c1-5-16-28(4)18-25(21-8-7-9-23(30)17-21)26(20-11-13-22(29)14-12-20)31(27(28)33)24(6-2)15-10-19(3)32/h5,7-9,11-14,17,19,24-26,32H,1,6,10,15-16,18H2,2-4H3/t19?,24-,25+,26+,28-/m0/s1
InChIKeyKVTHABBHNSBLLE-PRLTVRJWSA-N
XLogP7.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
(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
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(methylamino)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573779
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one
CID 170188514
(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-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
(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
(2S)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 86660728
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 88546685

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (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) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CCC(C)O)C1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?
The InChIKey is KVTHABBHNSBLLE-PRLTVRJWSA-N. The full InChI is InChI=1S/C28H35Cl2NO2/c1-5-16-28(4)18-25(21-8-7-9-23(30)17-21)26(20-11-13-22(29)14-12-20)31(27(28)33)24(6-2)15-10-19(3)32/h5,7-9,11-14,17,19,24-26,32H,1,6,10,15-16,18H2,2-4H3/t19?,24-,25+,26+,28-/m0/s1.
What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one?
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 488.50 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 67999318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).