4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid

C27H17F5N2O4 — CID 154719870

IUPAC4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)c2cccnc2Oc2cccc(C(F)(F)F)c2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C27H17F5N2O4/c28-19-10-11-23(22(29)14-19)34(15-16-6-8-17(9-7-16)26(36)37)25(35)21-5-2-12-33-24(21)38-20-4-1-3-18(13-20)27(30,31)32/h1-14H,15H2,(H,36,37)
InChIKeyJUGOLJFBGMEMKI-UHFFFAOYSA-N
MW528.43 g/mol
LogP6.72
Rot. Bonds7

About 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid

4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid (PubChem CID 154719870) has the molecular formula C27H17F5N2O4 and a molecular weight of 528.43 g/mol. Its IUPAC name is 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid
PubChem CID154719870
Molecular FormulaC27H17F5N2O4
Molecular Weight528.43 g/mol
Exact Mass528.11
IUPAC Name4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)c2cccnc2Oc2cccc(C(F)(F)F)c2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C27H17F5N2O4/c28-19-10-11-23(22(29)14-19)34(15-16-6-8-17(9-7-16)26(36)37)25(35)21-5-2-12-33-24(21)38-20-4-1-3-18(13-20)27(30,31)32/h1-14H,15H2,(H,36,37)
InChIKeyJUGOLJFBGMEMKI-UHFFFAOYSA-N
XLogP6.72
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid with MolForge

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Related Compounds

Diflufenican
CID 91735
2-(3-(Trifluoromethyl)phenoxy)-3-pyridinecarboxylic acid
CID 215891
CP-457677
CID 10407399
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
2-(4-fluorophenoxy)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 14555282
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24862978
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-4-pyridyl]oxy]benzoic acid
CID 49772599
4-[1-({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)propyl]benzoic acid
CID 58905313
4-[(1S)-1-({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)ethyl]benzoic acid
CID 58905345
4-[({[5-Chloro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)methyl]benzoic acid
CID 58905349
4-[({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)methyl]benzoic acid
CID 58905358
4-[1-({[5-Fluoro-2-(4-fluorophenoxy)pyridin-3-YL]carbonyl}amino)-1-methylethyl]benzoic acid
CID 58905379

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid?
The IUPAC name of 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid (CID 154719870) is 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid?
The canonical SMILES for 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid is O=C(O)c1ccc(CN(C(=O)c2cccnc2Oc2cccc(C(F)(F)F)c2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid?
The InChIKey is JUGOLJFBGMEMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5N2O4/c28-19-10-11-23(22(29)14-19)34(15-16-6-8-17(9-7-16)26(36)37)25(35)21-5-2-12-33-24(21)38-20-4-1-3-18(13-20)27(30,31)32/h1-14H,15H2,(H,36,37).
What are the key properties of 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid?
4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid has a molecular weight of 528.43 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]anilino)methyl]benzoic acid is sourced from PubChem (CID 154719870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).