3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid

C15H12F3N3O3 — CID 122516833

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
SMILESNCc1cc(NC(=O)c2cccc(C(=O)O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O3/c16-15(17,18)11-4-8(7-19)5-12(20-11)21-13(22)9-2-1-3-10(6-9)14(23)24/h1-6H,7,19H2,(H,23,24)(H,20,21,22)
InChIKeyRXGLCKYVLQCQOE-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.51
Rot. Bonds4

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid (PubChem CID 122516833) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
PubChem CID122516833
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
SMILESNCc1cc(NC(=O)c2cccc(C(=O)O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O3/c16-15(17,18)11-4-8(7-19)5-12(20-11)21-13(22)9-2-1-3-10(6-9)14(23)24/h1-6H,7,19H2,(H,23,24)(H,20,21,22)
InChIKeyRXGLCKYVLQCQOE-UHFFFAOYSA-N
XLogP2.51
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid (CID 122516833) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid is NCc1cc(NC(=O)c2cccc(C(=O)O)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is RXGLCKYVLQCQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c16-15(17,18)11-4-8(7-19)5-12(20-11)21-13(22)9-2-1-3-10(6-9)14(23)24/h1-6H,7,19H2,(H,23,24)(H,20,21,22).
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 339.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 122516833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).