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

C25H17F6N3O2 — CID 165415977

IUPAC4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H17F6N3O2/c26-24(27,28)18-5-9-20(10-6-18)32-13-17-14-34(21-11-7-19(8-12-21)25(29,30)31)33-22(17)15-1-3-16(4-2-15)23(35)36/h1-12,14,32H,13H2,(H,35,36)
InChIKeyZWCPARSRMIACKX-UHFFFAOYSA-N
MW505.42 g/mol
LogP6.89
Rot. Bonds6

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

4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165415977) has the molecular formula C25H17F6N3O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165415977
Molecular FormulaC25H17F6N3O2
Molecular Weight505.42 g/mol
Exact Mass505.12
IUPAC Name4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H17F6N3O2/c26-24(27,28)18-5-9-20(10-6-18)32-13-17-14-34(21-11-7-19(8-12-21)25(29,30)31)33-22(17)15-1-3-16(4-2-15)23(35)36/h1-12,14,32H,13H2,(H,35,36)
InChIKeyZWCPARSRMIACKX-UHFFFAOYSA-N
XLogP6.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165415977) is 4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is ZWCPARSRMIACKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O2/c26-24(27,28)18-5-9-20(10-6-18)32-13-17-14-34(21-11-7-19(8-12-21)25(29,30)31)33-22(17)15-1-3-16(4-2-15)23(35)36/h1-12,14,32H,13H2,(H,35,36).
What are the key properties of 4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 505.42 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165415977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).