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

C16H10F6N2O3 — CID 76901052

IUPAC2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid
SMILESCc1cccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C16H10F6N2O3/c1-7-3-2-4-12(23-7)24-13(25)8-5-10(15(17,18)19)11(16(20,21)22)6-9(8)14(26)27/h2-6H,1H3,(H,26,27)(H,23,24,25)
InChIKeyTWOSPCXBEYXHRH-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.38
Rot. Bonds3

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

2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid (PubChem CID 76901052) has the molecular formula C16H10F6N2O3 and a molecular weight of 392.26 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid
PubChem CID76901052
Molecular FormulaC16H10F6N2O3
Molecular Weight392.26 g/mol
Exact Mass392.06
IUPAC Name2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid
SMILESCc1cccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C16H10F6N2O3/c1-7-3-2-4-12(23-7)24-13(25)8-5-10(15(17,18)19)11(16(20,21)22)6-9(8)14(26)27/h2-6H,1H3,(H,26,27)(H,23,24,25)
InChIKeyTWOSPCXBEYXHRH-UHFFFAOYSA-N
XLogP4.38
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.38
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
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
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-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid (CID 76901052) is 2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid is Cc1cccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)n1.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?
The InChIKey is TWOSPCXBEYXHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O3/c1-7-3-2-4-12(23-7)24-13(25)8-5-10(15(17,18)19)11(16(20,21)22)6-9(8)14(26)27/h2-6H,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?
2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid has a molecular weight of 392.26 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 76901052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).