2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid

C16H13F3N2O3 — CID 76900870

IUPAC2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1cc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)cc(C)n1
InChIInChI=1S/C16H13F3N2O3/c1-8-5-11(6-9(2)20-8)21-14(22)12-4-3-10(16(17,18)19)7-13(12)15(23)24/h3-7H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyRIQZVHLGXPHNJH-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.67
Rot. Bonds3

About 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid

2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 76900870) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID76900870
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1cc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)cc(C)n1
InChIInChI=1S/C16H13F3N2O3/c1-8-5-11(6-9(2)20-8)21-14(22)12-4-3-10(16(17,18)19)7-13(12)15(23)24/h3-7H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyRIQZVHLGXPHNJH-UHFFFAOYSA-N
XLogP3.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-((6-Methylpyridin-2-yl)carbamoyl)-5-(trifluoromethyl)benzoic acid
CID 72706115
3-[2-(Aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
CID 67411145
3-[[2-[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
CID 69447448
2-[(6-Methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoic acid
CID 72947477
2-[(5,6-Dimethylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 72947893
2-(5,6,7,8-Tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
CID 72947894
3-[[6-[3-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
CID 118191093
3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]benzoic Acid
CID 2220775
3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid
CID 72547020
5-Methyl-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947476
2-[(6-Methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)benzoic acid
CID 72947482
4,5-Dimethyl-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947679

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 76900870) is 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid is Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)cc(C)n1.
What is the InChIKey of 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is RIQZVHLGXPHNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-8-5-11(6-9(2)20-8)21-14(22)12-4-3-10(16(17,18)19)7-13(12)15(23)24/h3-7H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 338.29 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 76900870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).