2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate

C15H11F3N3O3- — CID 6926085

IUPAC2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate
SMILESCN(NC(=O)c1ccccc1C(=O)[O-])c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C15H12F3N3O3/c1-21(12-8-9(6-7-19-12)15(16,17)18)20-13(22)10-4-2-3-5-11(10)14(23)24/h2-8H,1H3,(H,20,22)(H,23,24)/p-1
InChIKeyDVDASJAWOSCXFO-UHFFFAOYSA-M
MW338.27 g/mol
LogP1.25
Rot. Bonds4

About 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate

2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate (PubChem CID 6926085) has the molecular formula C15H11F3N3O3- and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Name2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate
PubChem CID6926085
Molecular FormulaC15H11F3N3O3-
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate
SMILESCN(NC(=O)c1ccccc1C(=O)[O-])c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C15H12F3N3O3/c1-21(12-8-9(6-7-19-12)15(16,17)18)20-13(22)10-4-2-3-5-11(10)14(23)24/h2-8H,1H3,(H,20,22)(H,23,24)/p-1
InChIKeyDVDASJAWOSCXFO-UHFFFAOYSA-M
XLogP1.25
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate 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 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate?
The IUPAC name of 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate (CID 6926085) is 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate.
What is the SMILES notation for 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate?
The canonical SMILES for 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate is CN(NC(=O)c1ccccc1C(=O)[O-])c1cc(C(F)(F)F)ccn1.
What is the InChIKey of 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate?
The InChIKey is DVDASJAWOSCXFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12F3N3O3/c1-21(12-8-9(6-7-19-12)15(16,17)18)20-13(22)10-4-2-3-5-11(10)14(23)24/h2-8H,1H3,(H,20,22)(H,23,24)/p-1.
What are the key properties of 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate?
2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate has a molecular weight of 338.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 6926085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).