5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid

C24H21BrN2O3 — CID 93070134

IUPAC5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid
SMILESO=C(Nc1ccc(N2CC[C@H](c3ccccc3)C2)c(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O3/c25-19-8-6-17(7-9-19)23(28)26-20-10-11-22(21(14-20)24(29)30)27-13-12-18(15-27)16-4-2-1-3-5-16/h1-11,14,18H,12-13,15H2,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyXCXYZCIDBBCADY-SFHVURJKSA-N
MW465.35 g/mol
LogP5.39
Rot. Bonds5

About 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid

5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid (PubChem CID 93070134) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid
PubChem CID93070134
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Name5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid
SMILESO=C(Nc1ccc(N2CC[C@H](c3ccccc3)C2)c(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN2O3/c25-19-8-6-17(7-9-19)23(28)26-20-10-11-22(21(14-20)24(29)30)27-13-12-18(15-27)16-4-2-1-3-5-16/h1-11,14,18H,12-13,15H2,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyXCXYZCIDBBCADY-SFHVURJKSA-N
XLogP5.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.39
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-[(3-chlorobenzoyl)amino]-2-[(3S)-3-phenylpyrrolidin-1-yl]benzoic acid
CID 93070135
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
N-benzyl-5-[(4-bromobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42753268
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
2-(4-benzylpiperidin-1-yl)-5-[(4-bromobenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 3255178
5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061009
1-[5-fluoro-2-(3-phenylpyrrolidin-1-yl)phenyl]ethanone
CID 62132108
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
CID 46362953
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
CID 7179760
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid (CID 93070134) is 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid is O=C(Nc1ccc(N2CC[C@H](c3ccccc3)C2)c(C(=O)O)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid?
The InChIKey is XCXYZCIDBBCADY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c25-19-8-6-17(7-9-19)23(28)26-20-10-11-22(21(14-20)24(29)30)27-13-12-18(15-27)16-4-2-1-3-5-16/h1-11,14,18H,12-13,15H2,(H,26,28)(H,29,30)/t18-/m0/s1.
What are the key properties of 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid?
5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid has a molecular weight of 465.35 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 93070134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).