5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid

C21H17F3N2O2 — CID 25188117

IUPAC5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C21H17F3N2O2/c1-12-7-8-18(16(9-12)20(27)28)26-14-10-13(2)19(25-11-14)15-5-3-4-6-17(15)21(22,23)24/h3-11,26H,1-2H3,(H,27,28)
InChIKeyYSICZECVOCCVCI-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.83
Rot. Bonds4

About 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid

5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (PubChem CID 25188117) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
PubChem CID25188117
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Name5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C21H17F3N2O2/c1-12-7-8-18(16(9-12)20(27)28)26-14-10-13(2)19(25-11-14)15-5-3-4-6-17(15)21(22,23)24/h3-11,26H,1-2H3,(H,27,28)
InChIKeyYSICZECVOCCVCI-UHFFFAOYSA-N
XLogP5.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (CID 25188117) is 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The InChIKey is YSICZECVOCCVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c1-12-7-8-18(16(9-12)20(27)28)26-14-10-13(2)19(25-11-14)15-5-3-4-6-17(15)21(22,23)24/h3-11,26H,1-2H3,(H,27,28).
What are the key properties of 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid has a molecular weight of 386.37 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 25188117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).