5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid

C22H14F6N2O5 — CID 90325319

IUPAC5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(Oc3ccc(CO)cc3)cc(C(F)(F)F)cc2C(F)(F)F)cn1
InChIInChI=1S/C22H14F6N2O5/c23-21(24,25)12-7-15(22(26,27)28)18(17(8-12)35-14-4-1-11(10-31)2-5-14)19(32)30-13-3-6-16(20(33)34)29-9-13/h1-9,31H,10H2,(H,30,32)(H,33,34)
InChIKeyAGFINBANYZVEFJ-UHFFFAOYSA-N
MW500.35 g/mol
LogP5.35
Rot. Bonds6

About 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid

5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid (PubChem CID 90325319) has the molecular formula C22H14F6N2O5 and a molecular weight of 500.35 g/mol. Its IUPAC name is 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
PubChem CID90325319
Molecular FormulaC22H14F6N2O5
Molecular Weight500.35 g/mol
Exact Mass500.08
IUPAC Name5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(Oc3ccc(CO)cc3)cc(C(F)(F)F)cc2C(F)(F)F)cn1
InChIInChI=1S/C22H14F6N2O5/c23-21(24,25)12-7-15(22(26,27)28)18(17(8-12)35-14-4-1-11(10-31)2-5-14)19(32)30-13-3-6-16(20(33)34)29-9-13/h1-9,31H,10H2,(H,30,32)(H,33,34)
InChIKeyAGFINBANYZVEFJ-UHFFFAOYSA-N
XLogP5.35
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
5-(4-Butoxy-3-((2-fluoro-4-(trifluoromethyl)benzamido)methyl)phenyl)picolinic acid
CID 46879905
5-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylic acid
CID 46179655
5-[[4-Tert-butyl-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845149
5-[[4-Tert-butyl-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845220
5-[[4-Tert-butyl-2-(4-fluorophenoxy)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845296
5-[[2-(4-Fluoro-2-methoxyphenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845370
5-[[2-(2-Methoxyphenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845371
5-[[2-(4-Fluorophenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845373
5-(2-(4-fluorophenoxy)-4-(trifluoromethyl)benzamido)picolinic Acid
CID 77845375
5-[[2-(4-Fluoro-2-methylphenoxy)-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845442
5-[[2-(2-Chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845444

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid (CID 90325319) is 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid is O=C(O)c1ccc(NC(=O)c2c(Oc3ccc(CO)cc3)cc(C(F)(F)F)cc2C(F)(F)F)cn1.
What is the InChIKey of 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid?
The InChIKey is AGFINBANYZVEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O5/c23-21(24,25)12-7-15(22(26,27)28)18(17(8-12)35-14-4-1-11(10-31)2-5-14)19(32)30-13-3-6-16(20(33)34)29-9-13/h1-9,31H,10H2,(H,30,32)(H,33,34).
What are the key properties of 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid?
5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid has a molecular weight of 500.35 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(hydroxymethyl)phenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 90325319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).