5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid

C24H21ClN2O3 — CID 93070135

IUPAC5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid
SMILESO=C(Nc1ccc(N2CC[C@@H](c3ccccc3)C2)c(C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN2O3/c25-19-8-4-7-17(13-19)23(28)26-20-9-10-22(21(14-20)24(29)30)27-12-11-18(15-27)16-5-2-1-3-6-16/h1-10,13-14,18H,11-12,15H2,(H,26,28)(H,29,30)/t18-/m1/s1
InChIKeyDPCPVHOZBARIGZ-GOSISDBHSA-N
MW420.90 g/mol
LogP5.28
Rot. Bonds5

About 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid

5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid (PubChem CID 93070135) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid
PubChem CID93070135
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid
SMILESO=C(Nc1ccc(N2CC[C@@H](c3ccccc3)C2)c(C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C24H21ClN2O3/c25-19-8-4-7-17(13-19)23(28)26-20-9-10-22(21(14-20)24(29)30)27-12-11-18(15-27)16-5-2-1-3-6-16/h1-10,13-14,18H,11-12,15H2,(H,26,28)(H,29,30)/t18-/m1/s1
InChIKeyDPCPVHOZBARIGZ-GOSISDBHSA-N
XLogP5.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid
CID 93070134
N-benzyl-5-[(3-chlorobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1065996
5-[(3-chlorobenzoyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42659848
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
5-[(3-chlorobenzoyl)amino]-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 42751129
2-chloro-4-[(3-chlorobenzoyl)amino]benzoic acid
CID 28667452
N-[3-chloro-2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]benzamide;hydrochloride
CID 142764266
5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060832
5-[(3-chlorobenzoyl)amino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3890028
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
CID 7179760
1-[4-[(3-chlorobenzoyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119250693
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid (CID 93070135) is 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid is O=C(Nc1ccc(N2CC[C@@H](c3ccccc3)C2)c(C(=O)O)c1)c1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid?
The InChIKey is DPCPVHOZBARIGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c25-19-8-4-7-17(13-19)23(28)26-20-9-10-22(21(14-20)24(29)30)27-12-11-18(15-27)16-5-2-1-3-6-16/h1-10,13-14,18H,11-12,15H2,(H,26,28)(H,29,30)/t18-/m1/s1.
What are the key properties of 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid?
5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid has a molecular weight of 420.90 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 93070135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).