2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid

C22H16F4N2O4 — CID 59218950

IUPAC2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)ccn2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H16F4N2O4/c1-32-19-5-2-12(18-9-13(21(30)31)6-7-27-18)8-14(19)11-28-20(29)16-4-3-15(10-17(16)23)22(24,25)26/h2-10H,11H2,1H3,(H,28,29)(H,30,31)
InChIKeyZRDANGXDQDOFLS-UHFFFAOYSA-N
MW448.37 g/mol
LogP4.54
Rot. Bonds6

About 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid

2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid (PubChem CID 59218950) has the molecular formula C22H16F4N2O4 and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid
PubChem CID59218950
Molecular FormulaC22H16F4N2O4
Molecular Weight448.37 g/mol
Exact Mass448.10
IUPAC Name2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)ccn2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H16F4N2O4/c1-32-19-5-2-12(18-9-13(21(30)31)6-7-27-18)8-14(19)11-28-20(29)16-4-3-15(10-17(16)23)22(24,25)26/h2-10H,11H2,1H3,(H,28,29)(H,30,31)
InChIKeyZRDANGXDQDOFLS-UHFFFAOYSA-N
XLogP4.54
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid (CID 59218950) is 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid is COc1ccc(-c2cc(C(=O)O)ccn2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid?
The InChIKey is ZRDANGXDQDOFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O4/c1-32-19-5-2-12(18-9-13(21(30)31)6-7-27-18)8-14(19)11-28-20(29)16-4-3-15(10-17(16)23)22(24,25)26/h2-10H,11H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid?
2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid has a molecular weight of 448.37 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 59218950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).