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

C20H15F3N2O2 — CID 25186446

IUPAC5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(C(=O)O)c1
InChIInChI=1S/C20H15F3N2O2/c1-12-5-7-18(16(9-12)19(26)27)25-15-6-8-17(24-11-15)13-3-2-4-14(10-13)20(21,22)23/h2-11,25H,1H3,(H,26,27)
InChIKeyBQLVBLBIXTYOHY-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.52
Rot. Bonds4

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

5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (PubChem CID 25186446) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
PubChem CID25186446
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1ccc(Nc2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(C(=O)O)c1
InChIInChI=1S/C20H15F3N2O2/c1-12-5-7-18(16(9-12)19(26)27)25-15-6-8-17(24-11-15)13-3-2-4-14(10-13)20(21,22)23/h2-11,25H,1H3,(H,26,27)
InChIKeyBQLVBLBIXTYOHY-UHFFFAOYSA-N
XLogP5.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid (CID 25186446) is 5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is Cc1ccc(Nc2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
The InChIKey is BQLVBLBIXTYOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c1-12-5-7-18(16(9-12)19(26)27)25-15-6-8-17(24-11-15)13-3-2-4-14(10-13)20(21,22)23/h2-11,25H,1H3,(H,26,27).
What are the key properties of 5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid?
5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid has a molecular weight of 372.35 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 25186446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).