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

C23H16F6N2O6 — CID 90325323

IUPAC5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
SMILESCOc1cc(CO)ccc1Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)Nc1ccc(C(=O)O)nc1
InChIInChI=1S/C23H16F6N2O6/c1-36-17-6-11(10-32)2-5-16(17)37-18-8-12(22(24,25)26)7-14(23(27,28)29)19(18)20(33)31-13-3-4-15(21(34)35)30-9-13/h2-9,32H,10H2,1H3,(H,31,33)(H,34,35)
InChIKeyFVHLKKCHOIFKMV-UHFFFAOYSA-N
MW530.38 g/mol
LogP5.36
Rot. Bonds7

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

5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid (PubChem CID 90325323) has the molecular formula C23H16F6N2O6 and a molecular weight of 530.38 g/mol. Its IUPAC name is 5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
PubChem CID90325323
Molecular FormulaC23H16F6N2O6
Molecular Weight530.38 g/mol
Exact Mass530.09
IUPAC Name5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
SMILESCOc1cc(CO)ccc1Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)Nc1ccc(C(=O)O)nc1
InChIInChI=1S/C23H16F6N2O6/c1-36-17-6-11(10-32)2-5-16(17)37-18-8-12(22(24,25)26)7-14(23(27,28)29)19(18)20(33)31-13-3-4-15(21(34)35)30-9-13/h2-9,32H,10H2,1H3,(H,31,33)(H,34,35)
InChIKeyFVHLKKCHOIFKMV-UHFFFAOYSA-N
XLogP5.36
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.38
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid (CID 90325323) is 5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid is COc1cc(CO)ccc1Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)Nc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid?
The InChIKey is FVHLKKCHOIFKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O6/c1-36-17-6-11(10-32)2-5-16(17)37-18-8-12(22(24,25)26)7-14(23(27,28)29)19(18)20(33)31-13-3-4-15(21(34)35)30-9-13/h2-9,32H,10H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid?
5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid has a molecular weight of 530.38 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(hydroxymethyl)-2-methoxyphenoxy]-4,6-bis(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 90325323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).