3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid

C25H19FN2O3 — CID 122178102

IUPAC3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(Cc2ccc(F)cc2)C(=O)c2cnc3ccccc3c2)c1
InChIInChI=1S/C25H19FN2O3/c26-22-10-8-17(9-11-22)15-28(16-18-4-3-6-20(12-18)25(30)31)24(29)21-13-19-5-1-2-7-23(19)27-14-21/h1-14H,15-16H2,(H,30,31)
InChIKeyHJSQCRSFKNMRKD-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.91
Rot. Bonds6

About 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid

3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid (PubChem CID 122178102) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid
PubChem CID122178102
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(Cc2ccc(F)cc2)C(=O)c2cnc3ccccc3c2)c1
InChIInChI=1S/C25H19FN2O3/c26-22-10-8-17(9-11-22)15-28(16-18-4-3-6-20(12-18)25(30)31)24(29)21-13-19-5-1-2-7-23(19)27-14-21/h1-14H,15-16H2,(H,30,31)
InChIKeyHJSQCRSFKNMRKD-UHFFFAOYSA-N
XLogP4.91
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid (CID 122178102) is 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CN(Cc2ccc(F)cc2)C(=O)c2cnc3ccccc3c2)c1.
What is the InChIKey of 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The InChIKey is HJSQCRSFKNMRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c26-22-10-8-17(9-11-22)15-28(16-18-4-3-6-20(12-18)25(30)31)24(29)21-13-19-5-1-2-7-23(19)27-14-21/h1-14H,15-16H2,(H,30,31).
What are the key properties of 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid has a molecular weight of 414.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-fluorophenyl)methyl-(quinoline-3-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122178102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).