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

C28H20F4N2O4 — CID 11421116

IUPAC3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-c2ccncc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1
InChIInChI=1S/C28H20F4N2O4/c1-16(35)34-22-11-18(10-19(12-22)27(36)37)23-8-9-33-14-25(23)24-13-20(28(30,31)32)4-7-26(24)38-15-17-2-5-21(29)6-3-17/h2-14H,15H2,1H3,(H,34,35)(H,36,37)
InChIKeyBVWWRLBDVDOJJF-UHFFFAOYSA-N
MW524.47 g/mol
LogP6.81
Rot. Bonds7

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

3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid (PubChem CID 11421116) has the molecular formula C28H20F4N2O4 and a molecular weight of 524.47 g/mol. Its IUPAC name is 3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid
PubChem CID11421116
Molecular FormulaC28H20F4N2O4
Molecular Weight524.47 g/mol
Exact Mass524.14
IUPAC Name3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-c2ccncc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1
InChIInChI=1S/C28H20F4N2O4/c1-16(35)34-22-11-18(10-19(12-22)27(36)37)23-8-9-33-14-25(23)24-13-20(28(30,31)32)4-7-26(24)38-15-17-2-5-21(29)6-3-17/h2-14H,15H2,1H3,(H,34,35)(H,36,37)
InChIKeyBVWWRLBDVDOJJF-UHFFFAOYSA-N
XLogP6.81
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 56.81
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-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid?
The IUPAC name of 3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid (CID 11421116) is 3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid is CC(=O)Nc1cc(C(=O)O)cc(-c2ccncc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1.
What is the InChIKey of 3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid?
The InChIKey is BVWWRLBDVDOJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N2O4/c1-16(35)34-22-11-18(10-19(12-22)27(36)37)23-8-9-33-14-25(23)24-13-20(28(30,31)32)4-7-26(24)38-15-17-2-5-21(29)6-3-17/h2-14H,15H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid?
3-acetamido-5-[3-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid has a molecular weight of 524.47 g/mol, XLogP of 6.81, 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-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 11421116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).