2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid

C28H19F3N2O4 — CID 46913284

IUPAC2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid
SMILESCN(c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)c2ccc(C(=O)c3ccccc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C28H19F3N2O4/c1-33(20-10-8-19(9-11-20)28(29,30)31)21-12-14-24(32-16-21)26(35)18-7-13-22(23(15-18)27(36)37)25(34)17-5-3-2-4-6-17/h2-16H,1H3,(H,36,37)
InChIKeyMOCNSBATLQWVPH-UHFFFAOYSA-N
MW504.46 g/mol
LogP6.03
Rot. Bonds7

About 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid

2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid (PubChem CID 46913284) has the molecular formula C28H19F3N2O4 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid
PubChem CID46913284
Molecular FormulaC28H19F3N2O4
Molecular Weight504.46 g/mol
Exact Mass504.13
IUPAC Name2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid
SMILESCN(c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)c2ccc(C(=O)c3ccccc3)c(C(=O)O)c2)nc1
InChIInChI=1S/C28H19F3N2O4/c1-33(20-10-8-19(9-11-20)28(29,30)31)21-12-14-24(32-16-21)26(35)18-7-13-22(23(15-18)27(36)37)25(34)17-5-3-2-4-6-17/h2-16H,1H3,(H,36,37)
InChIKeyMOCNSBATLQWVPH-UHFFFAOYSA-N
XLogP6.03
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid?
The IUPAC name of 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid (CID 46913284) is 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid.
What is the SMILES notation for 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid?
The canonical SMILES for 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid is CN(c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)c2ccc(C(=O)c3ccccc3)c(C(=O)O)c2)nc1.
What is the InChIKey of 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid?
The InChIKey is MOCNSBATLQWVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O4/c1-33(20-10-8-19(9-11-20)28(29,30)31)21-12-14-24(32-16-21)26(35)18-7-13-22(23(15-18)27(36)37)25(34)17-5-3-2-4-6-17/h2-16H,1H3,(H,36,37).
What are the key properties of 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid?
2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid has a molecular weight of 504.46 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-5-[5-[N-methyl-4-(trifluoromethyl)anilino]pyridine-2-carbonyl]benzoic acid is sourced from PubChem (CID 46913284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).