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

C25H29Cl2NO2 — CID 67998767

IUPAC(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-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(CC)CO)C1=O
InChIInChI=1S/C25H29Cl2NO2/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28(24(25)30)21(5-2)16-29/h4,6-12,14,21-23,29H,1,5,13,15-16H2,2-3H3/t21?,22-,23-,25+/m1/s1
InChIKeyAUZHCTDWKYFBHO-OMXCSNCXSA-N
MW446.42 g/mol
LogP6.40
Rot. Bonds7

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

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 67998767) has the molecular formula C25H29Cl2NO2 and a molecular weight of 446.42 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID67998767
Molecular FormulaC25H29Cl2NO2
Molecular Weight446.42 g/mol
Exact Mass445.16
IUPAC Name(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-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(CC)CO)C1=O
InChIInChI=1S/C25H29Cl2NO2/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28(24(25)30)21(5-2)16-29/h4,6-12,14,21-23,29H,1,5,13,15-16H2,2-3H3/t21?,22-,23-,25+/m1/s1
InChIKeyAUZHCTDWKYFBHO-OMXCSNCXSA-N
XLogP6.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 56.40
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

(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
(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,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)-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-(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
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
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
(3S,5R,6S)-1-[(2S)-1-(4-acetylpiperazin-1-yl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573788

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one (CID 67998767) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-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-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-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(CC)CO)C1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one?
The InChIKey is AUZHCTDWKYFBHO-OMXCSNCXSA-N. The full InChI is InChI=1S/C25H29Cl2NO2/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28(24(25)30)21(5-2)16-29/h4,6-12,14,21-23,29H,1,5,13,15-16H2,2-3H3/t21?,22-,23-,25+/m1/s1.
What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one?
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 446.42 g/mol, XLogP of 6.40, 7 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-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 67998767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).