5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid

C20H21BrN2O3 — CID 94083663

IUPAC5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@H]1CCCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)O)C1
InChIInChI=1S/C20H21BrN2O3/c1-13-3-2-10-23(12-13)18-9-8-16(11-17(18)20(25)26)22-19(24)14-4-6-15(21)7-5-14/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,24)(H,25,26)/t13-/m0/s1
InChIKeyNFRQXSCFLUWEIR-ZDUSSCGKSA-N
MW417.30 g/mol
LogP4.64
Rot. Bonds4

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

5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid (PubChem CID 94083663) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
PubChem CID94083663
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@H]1CCCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)O)C1
InChIInChI=1S/C20H21BrN2O3/c1-13-3-2-10-23(12-13)18-9-8-16(11-17(18)20(25)26)22-19(24)14-4-6-15(21)7-5-14/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,24)(H,25,26)/t13-/m0/s1
InChIKeyNFRQXSCFLUWEIR-ZDUSSCGKSA-N
XLogP4.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.64
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-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
5-[(2-methylbenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807443
5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807442
5-[(4-bromobenzoyl)amino]-2-[(3R)-3-phenylpyrrolidin-1-yl]benzoic acid
CID 93070134
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
CID 7179760
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 5219659
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid (CID 94083663) is 5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid is C[C@H]1CCCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)O)C1.
What is the InChIKey of 5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
The InChIKey is NFRQXSCFLUWEIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-13-3-2-10-23(12-13)18-9-8-16(11-17(18)20(25)26)22-19(24)14-4-6-15(21)7-5-14/h4-9,11,13H,2-3,10,12H2,1H3,(H,22,24)(H,25,26)/t13-/m0/s1.
What are the key properties of 5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid?
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid has a molecular weight of 417.30 g/mol, XLogP of 4.64, 4 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-[(3S)-3-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 94083663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).