2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid

C15H11F3N2O3 — CID 76900682

IUPAC2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccnc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C15H11F3N2O3/c1-8-4-5-19-12(6-8)20-13(21)10-3-2-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
InChIKeyGWDPOZRJROLWRC-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.36
Rot. Bonds3

About 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid

2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 76900682) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID76900682
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccnc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)c1
InChIInChI=1S/C15H11F3N2O3/c1-8-4-5-19-12(6-8)20-13(21)10-3-2-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
InChIKeyGWDPOZRJROLWRC-UHFFFAOYSA-N
XLogP3.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.36
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
1,3-Dioxo-2-(pyridin-2-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 747682
2-(2-Mercaptomethyl-3-phenyl-propionamido)-isonicotinic acid
CID 10448460
2-(3-Methylpyridin-2-yl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 776395
3-Hydroxy-2-(4-methyl-2-pyridyl)isoindolin-1-one
CID 9550873
4-[6-(Ethylcarbamoylamino)-3-pyridinyl]benzoic acid
CID 59208509
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
2-[2-[(1S,2S)-2-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055290
Bcx-3607
CID 9912630

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 76900682) is 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid is Cc1ccnc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)c1.
What is the InChIKey of 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is GWDPOZRJROLWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c1-8-4-5-19-12(6-8)20-13(21)10-3-2-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 324.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-pyridinyl)carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 76900682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).