5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one

C26H29Cl2NO3 — CID 76834467

IUPAC5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
SMILESCC1(CC(O)CO)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C2C=CCC2)C1=O
InChIInChI=1S/C26H29Cl2NO3/c1-26(14-22(31)16-30)15-23(18-5-4-6-20(28)13-18)24(17-9-11-19(27)12-10-17)29(25(26)32)21-7-2-3-8-21/h2,4-7,9-13,21-24,30-31H,3,8,14-16H2,1H3
InChIKeyUFSHQOCLNRRYSB-UHFFFAOYSA-N
MW474.43 g/mol
LogP5.52
Rot. Bonds6

About 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one

5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one (PubChem CID 76834467) has the molecular formula C26H29Cl2NO3 and a molecular weight of 474.43 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
PubChem CID76834467
Molecular FormulaC26H29Cl2NO3
Molecular Weight474.43 g/mol
Exact Mass473.15
IUPAC Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
SMILESCC1(CC(O)CO)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C2C=CCC2)C1=O
InChIInChI=1S/C26H29Cl2NO3/c1-26(14-22(31)16-30)15-23(18-5-4-6-20(28)13-18)24(17-9-11-19(27)12-10-17)29(25(26)32)21-7-2-3-8-21/h2,4-7,9-13,21-24,30-31H,3,8,14-16H2,1H3
InChIKeyUFSHQOCLNRRYSB-UHFFFAOYSA-N
XLogP5.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999874
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylpiperidin-2-one
CID 58573694
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid
CID 175120118
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
CID 70644799
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one
CID 163597580
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998943
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 70644660
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)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412000
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one (CID 76834467) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one is CC1(CC(O)CO)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C2C=CCC2)C1=O.
What is the InChIKey of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one?
The InChIKey is UFSHQOCLNRRYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2NO3/c1-26(14-22(31)16-30)15-23(18-5-4-6-20(28)13-18)24(17-9-11-19(27)12-10-17)29(25(26)32)21-7-2-3-8-21/h2,4-7,9-13,21-24,30-31H,3,8,14-16H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one?
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one has a molecular weight of 474.43 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one is sourced from PubChem (CID 76834467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).