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

C24H26ClF2NO3 — CID 157133673

IUPAC1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one
SMILESCOc1ccc(C2CCN(C(=O)C(C)(F)F)C[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClF2NO3/c1-24(26,27)23(30)28-12-11-22(17-5-9-21(31-2)10-6-17)18(15-28)14-20(29)13-16-3-7-19(25)8-4-16/h3-10,18,22H,11-15H2,1-2H3/t18-,22?/m1/s1
InChIKeyXZBBGPNHGGWUDW-ZZWBGTBQSA-N
MW449.93 g/mol
LogP5.14
Rot. Bonds7

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

1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one (PubChem CID 157133673) has the molecular formula C24H26ClF2NO3 and a molecular weight of 449.93 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one
PubChem CID157133673
Molecular FormulaC24H26ClF2NO3
Molecular Weight449.93 g/mol
Exact Mass449.16
IUPAC Name1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one
SMILESCOc1ccc(C2CCN(C(=O)C(C)(F)F)C[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H26ClF2NO3/c1-24(26,27)23(30)28-12-11-22(17-5-9-21(31-2)10-6-17)18(15-28)14-20(29)13-16-3-7-19(25)8-4-16/h3-10,18,22H,11-15H2,1-2H3/t18-,22?/m1/s1
InChIKeyXZBBGPNHGGWUDW-ZZWBGTBQSA-N
XLogP5.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
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-methylpropan-1-one
CID 162196869
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-(4-chlorophenyl)-3-[1-(2,2-difluoropropanoyl)-4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347535
tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 161142498
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 23512961
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
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
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one?
The IUPAC name of 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one (CID 157133673) is 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one?
The canonical SMILES for 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one is COc1ccc(C2CCN(C(=O)C(C)(F)F)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]-2,2-difluoropropan-1-one?
The InChIKey is XZBBGPNHGGWUDW-ZZWBGTBQSA-N. The full InChI is InChI=1S/C24H26ClF2NO3/c1-24(26,27)23(30)28-12-11-22(17-5-9-21(31-2)10-6-17)18(15-28)14-20(29)13-16-3-7-19(25)8-4-16/h3-10,18,22H,11-15H2,1-2H3/t18-,22?/m1/s1.
What are the key properties of 1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one?
1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one has a molecular weight of 449.93 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]-2,2-difluoropropan-1-one is sourced from PubChem (CID 157133673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).