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

C16H13F3N2O4 — CID 164606154

IUPAC2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCOCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C16H13F3N2O4/c1-25-8-10-3-2-4-13(20-10)21-14(22)11-6-5-9(16(17,18)19)7-12(11)15(23)24/h2-7H,8H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyAUIUVDCOSSWRNF-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.20
Rot. Bonds5

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

2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 164606154) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID164606154
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCOCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C16H13F3N2O4/c1-25-8-10-3-2-4-13(20-10)21-14(22)11-6-5-9(16(17,18)19)7-12(11)15(23)24/h2-7H,8H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyAUIUVDCOSSWRNF-UHFFFAOYSA-N
XLogP3.20
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 164606154) is 2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid is COCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1.
What is the InChIKey of 2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is AUIUVDCOSSWRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c1-25-8-10-3-2-4-13(20-10)21-14(22)11-6-5-9(16(17,18)19)7-12(11)15(23)24/h2-7H,8H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid?
2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 354.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 164606154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).