3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid

C28H19F5N2O4 — CID 11341720

IUPAC3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-c2ccncc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C28H19F5N2O4/c1-15(36)35-21-9-17(8-18(10-21)27(37)38)22-6-7-34-13-24(22)23-11-19(28(31,32)33)3-5-26(23)39-14-16-2-4-20(29)12-25(16)30/h2-13H,14H2,1H3,(H,35,36)(H,37,38)
InChIKeyOBFXJZDWFKCLLI-UHFFFAOYSA-N
MW542.46 g/mol
LogP6.95
Rot. Bonds7

About 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid

3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid (PubChem CID 11341720) has the molecular formula C28H19F5N2O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid
PubChem CID11341720
Molecular FormulaC28H19F5N2O4
Molecular Weight542.46 g/mol
Exact Mass542.13
IUPAC Name3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-c2ccncc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C28H19F5N2O4/c1-15(36)35-21-9-17(8-18(10-21)27(37)38)22-6-7-34-13-24(22)23-11-19(28(31,32)33)3-5-26(23)39-14-16-2-4-20(29)12-25(16)30/h2-13H,14H2,1H3,(H,35,36)(H,37,38)
InChIKeyOBFXJZDWFKCLLI-UHFFFAOYSA-N
XLogP6.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid?
The IUPAC name of 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid (CID 11341720) is 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid is CC(=O)Nc1cc(C(=O)O)cc(-c2ccncc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)c1.
What is the InChIKey of 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid?
The InChIKey is OBFXJZDWFKCLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N2O4/c1-15(36)35-21-9-17(8-18(10-21)27(37)38)22-6-7-34-13-24(22)23-11-19(28(31,32)33)3-5-26(23)39-14-16-2-4-20(29)12-25(16)30/h2-13H,14H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid?
3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid has a molecular weight of 542.46 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 11341720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).