5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one

C27H26Cl2N2O — CID 76834755

IUPAC5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(c2cc(C)ccn2)C1=O
InChIInChI=1S/C27H26Cl2N2O/c1-4-13-27(3)17-23(20-6-5-7-22(29)16-20)25(19-8-10-21(28)11-9-19)31(26(27)32)24-15-18(2)12-14-30-24/h4-12,14-16,23,25H,1,13,17H2,2-3H3
InChIKeyHALAAYULTMUHOO-UHFFFAOYSA-N
MW465.42 g/mol
LogP7.54
Rot. Bonds5

About 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one

5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one (PubChem CID 76834755) has the molecular formula C27H26Cl2N2O and a molecular weight of 465.42 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one
PubChem CID76834755
Molecular FormulaC27H26Cl2N2O
Molecular Weight465.42 g/mol
Exact Mass464.14
IUPAC Name5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one
SMILESC=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(c2cc(C)ccn2)C1=O
InChIInChI=1S/C27H26Cl2N2O/c1-4-13-27(3)17-23(20-6-5-7-22(29)16-20)25(19-8-10-21(28)11-9-19)31(26(27)32)24-15-18(2)12-14-30-24/h4-12,14-16,23,25H,1,13,17H2,2-3H3
InChIKeyHALAAYULTMUHOO-UHFFFAOYSA-N
XLogP7.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one
CID 58573830
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid
CID 118712500
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one
CID 70644591
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(3-methyl-2-pyridinyl)-2-oxopiperidin-3-yl]acetaldehyde
CID 88546790
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 163837730
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,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyrimidin-4-ylpiperidin-3-yl]acetic acid
CID 56591241
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[cyclopropyl(pyridin-2-yl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998514
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
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one (CID 76834755) is 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one is C=CCC1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(c2cc(C)ccn2)C1=O.
What is the InChIKey of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one?
The InChIKey is HALAAYULTMUHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O/c1-4-13-27(3)17-23(20-6-5-7-22(29)16-20)25(19-8-10-21(28)11-9-19)31(26(27)32)24-15-18(2)12-14-30-24/h4-12,14-16,23,25H,1,13,17H2,2-3H3.
What are the key properties of 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one?
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one has a molecular weight of 465.42 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 76834755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).