1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one

C25H30ClNO3 — CID 162196869

IUPAC1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CCN(C(=O)C(C)C)C[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H30ClNO3/c1-17(2)25(29)27-13-12-24(19-6-10-23(30-3)11-7-19)20(16-27)15-22(28)14-18-4-8-21(26)9-5-18/h4-11,17,20,24H,12-16H2,1-3H3/t20-,24?/m1/s1
InChIKeyZISITIRYTFUAMR-CGHJUBPDSA-N
MW427.97 g/mol
LogP5.14
Rot. Bonds7

About 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 162196869) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one
PubChem CID162196869
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCOc1ccc(C2CCN(C(=O)C(C)C)C[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H30ClNO3/c1-17(2)25(29)27-13-12-24(19-6-10-23(30-3)11-7-19)20(16-27)15-22(28)14-18-4-8-21(26)9-5-18/h4-11,17,20,24H,12-16H2,1-3H3/t20-,24?/m1/s1
InChIKeyZISITIRYTFUAMR-CGHJUBPDSA-N
XLogP5.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one
CID 157133673
1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride
CID 157071295
1-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 42862683
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 161142498
1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride
CID 160720234
(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 119313373
(3S,4R)-N-cyclopropyl-4-(4-methoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 97478904
(2R)-2-amino-1-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 119322388
1-[2-(4-methoxyphenyl)morpholin-4-yl]-2-methylpropan-1-one
CID 110327157
1-[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 165172200

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one (CID 162196869) is 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one is COc1ccc(C2CCN(C(=O)C(C)C)C[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZISITIRYTFUAMR-CGHJUBPDSA-N. The full InChI is InChI=1S/C25H30ClNO3/c1-17(2)25(29)27-13-12-24(19-6-10-23(30-3)11-7-19)20(16-27)15-22(28)14-18-4-8-21(26)9-5-18/h4-11,17,20,24H,12-16H2,1-3H3/t20-,24?/m1/s1.
What are the key properties of 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one?
1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 427.97 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 162196869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).