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

C17H12F6N2O3 — CID 76901053

IUPAC2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)nc1C
InChIInChI=1S/C17H12F6N2O3/c1-7-3-4-13(24-8(7)2)25-14(26)9-5-11(16(18,19)20)12(17(21,22)23)6-10(9)15(27)28/h3-6H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyGDSGLTVXDGBQEG-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.69
Rot. Bonds3

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

2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid (PubChem CID 76901053) has the molecular formula C17H12F6N2O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid
PubChem CID76901053
Molecular FormulaC17H12F6N2O3
Molecular Weight406.28 g/mol
Exact Mass406.08
IUPAC Name2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)nc1C
InChIInChI=1S/C17H12F6N2O3/c1-7-3-4-13(24-8(7)2)25-14(26)9-5-11(16(18,19)20)12(17(21,22)23)6-10(9)15(27)28/h3-6H,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyGDSGLTVXDGBQEG-UHFFFAOYSA-N
XLogP4.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid (CID 76901053) is 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid is Cc1ccc(NC(=O)c2cc(C(F)(F)F)c(C(F)(F)F)cc2C(=O)O)nc1C.
What is the InChIKey of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?
The InChIKey is GDSGLTVXDGBQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O3/c1-7-3-4-13(24-8(7)2)25-14(26)9-5-11(16(18,19)20)12(17(21,22)23)6-10(9)15(27)28/h3-6H,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid?
2-[(5,6-dimethyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid has a molecular weight of 406.28 g/mol, XLogP of 4.69, 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]-4,5-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 76901053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).