3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one

C28H31ClN2O — CID 110093423

IUPAC3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCc1ccccc1Cc1ccc(C2CCN(C(=O)C(C)Cc3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C28H31ClN2O/c1-20-6-3-4-8-25(20)17-23-10-11-27(30-19-23)24-12-14-31(15-13-24)28(32)21(2)16-22-7-5-9-26(29)18-22/h3-11,18-19,21,24H,12-17H2,1-2H3
InChIKeyHJNLRPHTKFUZCO-UHFFFAOYSA-N
MW447.02 g/mol
LogP6.22
Rot. Bonds6

About 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one

3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 110093423) has the molecular formula C28H31ClN2O and a molecular weight of 447.02 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
PubChem CID110093423
Molecular FormulaC28H31ClN2O
Molecular Weight447.02 g/mol
Exact Mass446.21
IUPAC Name3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCc1ccccc1Cc1ccc(C2CCN(C(=O)C(C)Cc3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C28H31ClN2O/c1-20-6-3-4-8-25(20)17-23-10-11-27(30-19-23)24-12-14-31(15-13-24)28(32)21(2)16-22-7-5-9-26(29)18-22/h3-11,18-19,21,24H,12-17H2,1-2H3
InChIKeyHJNLRPHTKFUZCO-UHFFFAOYSA-N
XLogP6.22
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-1-[4-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidin-2-one
CID 92616666
[4-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 92616594
(5S)-5-[2-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione
CID 92616680
4-[4-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2,6-dimethylpyrimidine
CID 110093384
[(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 124968009
[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 92616651
(3S)-3-[[(2R)-3-(3-chlorophenyl)-2-methylpropanoyl]amino]pyrrolidine-1-carboxamide
CID 97243727
3-(2,4-dichlorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563571
1-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 92616693
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
CID 168922748
3-(2-chlorophenyl)-1-(4-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 109378493
2-amino-6-[1-[(2R)-3-(2-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]-N,N-dimethylpyridine-3-carboxamide
CID 92640003

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one (CID 110093423) is 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one is Cc1ccccc1Cc1ccc(C2CCN(C(=O)C(C)Cc3cccc(Cl)c3)CC2)nc1.
What is the InChIKey of 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The InChIKey is HJNLRPHTKFUZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O/c1-20-6-3-4-8-25(20)17-23-10-11-27(30-19-23)24-12-14-31(15-13-24)28(32)21(2)16-22-7-5-9-26(29)18-22/h3-11,18-19,21,24H,12-17H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 447.02 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-methyl-1-[4-[5-[(2-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110093423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).