3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid

C27H23FN2O3 — CID 122178105

IUPAC3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESCC(C)(c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIInChI=1S/C27H23FN2O3/c1-27(2,22-10-12-23(28)13-11-22)30(17-18-6-5-8-20(14-18)26(32)33)25(31)21-15-19-7-3-4-9-24(19)29-16-21/h3-16H,17H2,1-2H3,(H,32,33)
InChIKeyIOOZGBAADGVKMH-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.65
Rot. Bonds6

About 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid

3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid (PubChem CID 122178105) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid
PubChem CID122178105
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESCC(C)(c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIInChI=1S/C27H23FN2O3/c1-27(2,22-10-12-23(28)13-11-22)30(17-18-6-5-8-20(14-18)26(32)33)25(31)21-15-19-7-3-4-9-24(19)29-16-21/h3-16H,17H2,1-2H3,(H,32,33)
InChIKeyIOOZGBAADGVKMH-UHFFFAOYSA-N
XLogP5.65
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid (CID 122178105) is 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid is CC(C)(c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The InChIKey is IOOZGBAADGVKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c1-27(2,22-10-12-23(28)13-11-22)30(17-18-6-5-8-20(14-18)26(32)33)25(31)21-15-19-7-3-4-9-24(19)29-16-21/h3-16H,17H2,1-2H3,(H,32,33).
What are the key properties of 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid has a molecular weight of 442.49 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)propan-2-yl-(quinoline-3-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122178105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).