2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid

C24H25Cl2NO3 — CID 67998943

IUPAC2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C2CCC2)C1=O
InChIInChI=1S/C24H25Cl2NO3/c1-24(14-21(28)29)13-20(16-4-2-5-18(26)12-16)22(15-8-10-17(25)11-9-15)27(23(24)30)19-6-3-7-19/h2,4-5,8-12,19-20,22H,3,6-7,13-14H2,1H3,(H,28,29)
InChIKeyYDRMAXPOVTTXPU-UHFFFAOYSA-N
MW446.37 g/mol
LogP6.08
Rot. Bonds5

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67998943) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID67998943
Molecular FormulaC24H25Cl2NO3
Molecular Weight446.37 g/mol
Exact Mass445.12
IUPAC Name2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C2CCC2)C1=O
InChIInChI=1S/C24H25Cl2NO3/c1-24(14-21(28)29)13-20(16-4-2-5-18(26)12-16)22(15-8-10-17(25)11-9-15)27(23(24)30)19-6-3-7-19/h2,4-5,8-12,19-20,22H,3,6-7,13-14H2,1H3,(H,28,29)
InChIKeyYDRMAXPOVTTXPU-UHFFFAOYSA-N
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67998355
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-[(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
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)-1-(2,2-dimethylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 142371878
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422603
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481624
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573393
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 70644566
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-cyclobutylsulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 169323211
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid
CID 118712500

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67998943) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C2CCC2)C1=O.
What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is YDRMAXPOVTTXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c1-24(14-21(28)29)13-20(16-4-2-5-18(26)12-16)22(15-8-10-17(25)11-9-15)27(23(24)30)19-6-3-7-19/h2,4-5,8-12,19-20,22H,3,6-7,13-14H2,1H3,(H,28,29).
What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 446.37 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67998943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).