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

C26H31Cl2NO — CID 89481245

IUPAC(3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(C)(CC)CCc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C26H31Cl2NO/c1-4-7-20-17-23(19-8-6-9-22(28)16-19)24(29-25(20)30)26(3,5-2)15-14-18-10-12-21(27)13-11-18/h4,6,8-13,16,20,23-24H,1,5,7,14-15,17H2,2-3H3,(H,29,30)/t20-,23+,24-,26?/m0/s1
InChIKeyFFZXZPBFXBXMPV-WCBRJXBRSA-N
MW444.45 g/mol
LogP7.21
Rot. Bonds8

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

(3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one (PubChem CID 89481245) has the molecular formula C26H31Cl2NO and a molecular weight of 444.45 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one
PubChem CID89481245
Molecular FormulaC26H31Cl2NO
Molecular Weight444.45 g/mol
Exact Mass443.18
IUPAC Name(3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(C)(CC)CCc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C26H31Cl2NO/c1-4-7-20-17-23(19-8-6-9-22(28)16-19)24(29-25(20)30)26(3,5-2)15-14-18-10-12-21(27)13-11-18/h4,6,8-13,16,20,23-24H,1,5,7,14-15,17H2,2-3H3,(H,29,30)/t20-,23+,24-,26?/m0/s1
InChIKeyFFZXZPBFXBXMPV-WCBRJXBRSA-N
XLogP7.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 89481723
(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 89482069
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288
5-[[5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methyl-4-oxopentan-3-yl]piperidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 89481147
(2R)-3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methyl-4-oxopentan-3-yl]piperidin-3-yl]-2-hydroxypropanamide
CID 89480994
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573741
methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate
CID 76834658
N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 163558138
(2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide
CID 123189001
(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 89483560
ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
CID 67999694
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-prop-2-enylpiperidin-2-one
CID 141326913

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one (CID 89481245) is (3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one is C=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(C)(CC)CCc2ccc(Cl)cc2)NC1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one?
The InChIKey is FFZXZPBFXBXMPV-WCBRJXBRSA-N. The full InChI is InChI=1S/C26H31Cl2NO/c1-4-7-20-17-23(19-8-6-9-22(28)16-19)24(29-25(20)30)26(3,5-2)15-14-18-10-12-21(27)13-11-18/h4,6,8-13,16,20,23-24H,1,5,7,14-15,17H2,2-3H3,(H,29,30)/t20-,23+,24-,26?/m0/s1.
What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one?
(3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 444.45 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 89481245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).