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

C16H13F3N2O3 — CID 72947893

IUPAC2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C
InChIInChI=1S/C16H13F3N2O3/c1-8-3-6-13(20-9(8)2)21-14(22)11-5-4-10(16(17,18)19)7-12(11)15(23)24/h3-7H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeySYQWKHIXWNHJAX-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.67
Rot. Bonds3

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

2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 72947893) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID72947893
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C
InChIInChI=1S/C16H13F3N2O3/c1-8-3-6-13(20-9(8)2)21-14(22)11-5-4-10(16(17,18)19)7-12(11)15(23)24/h3-7H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeySYQWKHIXWNHJAX-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-[(Pyridin-2-yl)carbamoyl]benzoic acid
CID 671082
2-((6-Methylpyridin-2-yl)carbamoyl)-5-(trifluoromethyl)benzoic acid
CID 72706115
5-Bromo-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947276
2-[(6-Methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoic acid
CID 72947477
4,5-Dichloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947483
2-(5,6,7,8-Tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
CID 72947894
5-Chloro-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947279
5-Methyl-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947476
2-[(6-Methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid
CID 72947478
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
2-[(6-Methoxypyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 72947892

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 72947893) is 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid is Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C.
What is the InChIKey of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is SYQWKHIXWNHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-8-3-6-13(20-9(8)2)21-14(22)11-5-4-10(16(17,18)19)7-12(11)15(23)24/h3-7H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
2-[(5,6-dimethyl-2-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-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 72947893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).