4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

C25H16F7N3O2 — CID 164617428

IUPAC4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3cc(F)cc(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H16F7N3O2/c26-19-9-18(25(30,31)32)10-20(11-19)33-12-16-13-35(21-7-3-15(4-8-21)23(36)37)34-22(16)14-1-5-17(6-2-14)24(27,28)29/h1-11,13,33H,12H2,(H,36,37)
InChIKeyNHHUZRQOJPLZKR-UHFFFAOYSA-N
MW523.41 g/mol
LogP7.03
Rot. Bonds6

About 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid

4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 164617428) has the molecular formula C25H16F7N3O2 and a molecular weight of 523.41 g/mol. Its IUPAC name is 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID164617428
Molecular FormulaC25H16F7N3O2
Molecular Weight523.41 g/mol
Exact Mass523.11
IUPAC Name4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3cc(F)cc(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H16F7N3O2/c26-19-9-18(25(30,31)32)10-20(11-19)33-12-16-13-35(21-7-3-15(4-8-21)23(36)37)34-22(16)14-1-5-17(6-2-14)24(27,28)29/h1-11,13,33H,12H2,(H,36,37)
InChIKeyNHHUZRQOJPLZKR-UHFFFAOYSA-N
XLogP7.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.41
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (CID 164617428) is 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(CNc3cc(F)cc(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is NHHUZRQOJPLZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F7N3O2/c26-19-9-18(25(30,31)32)10-20(11-19)33-12-16-13-35(21-7-3-15(4-8-21)23(36)37)34-22(16)14-1-5-17(6-2-14)24(27,28)29/h1-11,13,33H,12H2,(H,36,37).
What are the key properties of 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 523.41 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-fluoro-5-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 164617428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).