3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid

C34H24F4N2O4 — CID 10348568

IUPAC3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)NCc2cccnc2)cc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1
InChIInChI=1S/C34H24F4N2O4/c35-27-10-7-21(8-11-27)20-44-31-12-9-26(34(36,37)38)17-30(31)29-6-2-1-5-28(29)23-14-24(16-25(15-23)33(42)43)32(41)40-19-22-4-3-13-39-18-22/h1-18H,19-20H2,(H,40,41)(H,42,43)
InChIKeyDASBKOCFKPKZHU-UHFFFAOYSA-N
MW600.57 g/mol
LogP7.78
Rot. Bonds9

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

3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid (PubChem CID 10348568) has the molecular formula C34H24F4N2O4 and a molecular weight of 600.57 g/mol. Its IUPAC name is 3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
PubChem CID10348568
Molecular FormulaC34H24F4N2O4
Molecular Weight600.57 g/mol
Exact Mass600.17
IUPAC Name3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)NCc2cccnc2)cc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1
InChIInChI=1S/C34H24F4N2O4/c35-27-10-7-21(8-11-27)20-44-31-12-9-26(34(36,37)38)17-30(31)29-6-2-1-5-28(29)23-14-24(16-25(15-23)33(42)43)32(41)40-19-22-4-3-13-39-18-22/h1-18H,19-20H2,(H,40,41)(H,42,43)
InChIKeyDASBKOCFKPKZHU-UHFFFAOYSA-N
XLogP7.78
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid?
The IUPAC name of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid (CID 10348568) is 3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid?
The canonical SMILES for 3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid is O=C(O)c1cc(C(=O)NCc2cccnc2)cc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid?
The InChIKey is DASBKOCFKPKZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F4N2O4/c35-27-10-7-21(8-11-27)20-44-31-12-9-26(34(36,37)38)17-30(31)29-6-2-1-5-28(29)23-14-24(16-25(15-23)33(42)43)32(41)40-19-22-4-3-13-39-18-22/h1-18H,19-20H2,(H,40,41)(H,42,43).
What are the key properties of 3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid?
3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid has a molecular weight of 600.57 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid is sourced from PubChem (CID 10348568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).