5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid

C20H21FN2O3 — CID 50807442

IUPAC5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)C1
InChIInChI=1S/C20H21FN2O3/c1-13-5-4-10-23(12-13)18-9-8-14(11-16(18)20(25)26)22-19(24)15-6-2-3-7-17(15)21/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,22,24)(H,25,26)
InChIKeyDCXKICSINZJJDD-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.01
Rot. Bonds4

About 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid

5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid (PubChem CID 50807442) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
PubChem CID50807442
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)C1
InChIInChI=1S/C20H21FN2O3/c1-13-5-4-10-23(12-13)18-9-8-14(11-16(18)20(25)26)22-19(24)15-6-2-3-7-17(15)21/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,22,24)(H,25,26)
InChIKeyDCXKICSINZJJDD-UHFFFAOYSA-N
XLogP4.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.01
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-[(2-methylbenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807443
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 94083685
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
5-[(2-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 1063277
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807328
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
5-[(2-fluorobenzoyl)amino]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46363227
2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]benzoic acid
CID 46362977
5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363069

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid (CID 50807442) is 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid is CC1CCCN(c2ccc(NC(=O)c3ccccc3F)cc2C(=O)O)C1.
What is the InChIKey of 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid?
The InChIKey is DCXKICSINZJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-13-5-4-10-23(12-13)18-9-8-14(11-16(18)20(25)26)22-19(24)15-6-2-3-7-17(15)21/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid?
5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 50807442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).