2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid

C20H21FN2O3 — CID 95054138

IUPAC2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)O)c2)C1
InChIInChI=1S/C20H21FN2O3/c1-13-3-2-10-23(12-13)16-8-9-18(17(11-16)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-/m1/s1
InChIKeyVQFRXYXXNOZVHE-CYBMUJFWSA-N
MW356.40 g/mol
LogP4.01
Rot. Bonds4

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

2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid (PubChem CID 95054138) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
PubChem CID95054138
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)O)c2)C1
InChIInChI=1S/C20H21FN2O3/c1-13-3-2-10-23(12-13)16-8-9-18(17(11-16)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-/m1/s1
InChIKeyVQFRXYXXNOZVHE-CYBMUJFWSA-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

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Related Compounds

2-[(4-fluorobenzoyl)amino]-5-(4-methylpiperidin-1-yl)benzoic acid
CID 50782697
2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146058003
5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054136
5-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054137
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
5-(4-carbamoylpiperidin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782723
2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 95054173
5-(4-ethylpiperazin-1-yl)-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 50782098
4-fluoro-N-[2-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]benzamide
CID 7299794
2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057915
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid (CID 95054138) is 2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid is C[C@@H]1CCCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)O)c2)C1.
What is the InChIKey of 2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The InChIKey is VQFRXYXXNOZVHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-13-3-2-10-23(12-13)16-8-9-18(17(11-16)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-/m1/s1.
What are the key properties of 2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
2-[(4-fluorobenzoyl)amino]-5-[(3R)-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 2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 95054138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).