4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid

C23H24Cl2N2O3 — CID 24852105

IUPAC4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(CN3CCC(N4CCCCC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C23H24Cl2N2O3/c24-19-12-17(15-4-6-16(7-5-15)23(29)30)13-20(25)18(19)14-27-11-8-21(22(27)28)26-9-2-1-3-10-26/h4-7,12-13,21H,1-3,8-11,14H2,(H,29,30)
InChIKeyPFUZHWAYJRSCSO-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.95
Rot. Bonds5

About 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid

4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 24852105) has the molecular formula C23H24Cl2N2O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid
PubChem CID24852105
Molecular FormulaC23H24Cl2N2O3
Molecular Weight447.36 g/mol
Exact Mass446.12
IUPAC Name4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(CN3CCC(N4CCCCC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C23H24Cl2N2O3/c24-19-12-17(15-4-6-16(7-5-15)23(29)30)13-20(25)18(19)14-27-11-8-21(22(27)28)26-9-2-1-3-10-26/h4-7,12-13,21H,1-3,8-11,14H2,(H,29,30)
InChIKeyPFUZHWAYJRSCSO-UHFFFAOYSA-N
XLogP4.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-{[1-(2-Chlorobenzoyl)pyrrolidin-3-YL]methyl}benzoic acid
CID 56904021
Methyl 4-[3,5-dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoate
CID 57658007
(3',5'-Dichloro-4'-hydroxymethyl-biphenyl-4-yl)-(4-trifluoromethyl-piperidin-1-yl)-methanone
CID 57672063
3',5'-Dichloro-4'-[(R)-1-(4,4-difluoro-cyclohexyl)-2-oxo-pyrrolidin-3-ylmethyl]-biphenyl-4-carboxylic acid
CID 59515433
4-[3,5-Dichloro-4-[[3-(4,4-difluoropiperidin-1-yl)-2-oxopyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 67354641
4-[3,5-dichloro-4-[(R)-morpholin-4-yl-(2-oxopyrrolidin-3-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68947026
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87912942
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoic acid
CID 91444401
4-[[(3R,5S)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259865
4-[3,5-Dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]-2-fluorobenzoic acid
CID 142784841
4-(3,5-Dichloro-4-methylphenyl)benzoic acid;1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 143573700
5-cyclopropyl-4-[[(1S,4S)-5-[(1R)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid
CID 153953283

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid (CID 24852105) is 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(Cl)c(CN3CCC(N4CCCCC4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is PFUZHWAYJRSCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O3/c24-19-12-17(15-4-6-16(7-5-15)23(29)30)13-20(25)18(19)14-27-11-8-21(22(27)28)26-9-2-1-3-10-26/h4-7,12-13,21H,1-3,8-11,14H2,(H,29,30).
What are the key properties of 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid?
4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 447.36 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-4-[(2-oxo-3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 24852105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).