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

C26H16F6N4O2 — CID 164619324

IUPAC4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESN#Cc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H16F6N4O2/c27-25(28,29)19-6-1-15(2-7-19)23-18(14-36(35-23)21-9-4-16(5-10-21)24(37)38)13-34-20-8-3-17(12-33)22(11-20)26(30,31)32/h1-11,14,34H,13H2,(H,37,38)
InChIKeyXEDBIMXESNZJNO-UHFFFAOYSA-N
MW530.43 g/mol
LogP6.76
Rot. Bonds6

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

4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (PubChem CID 164619324) has the molecular formula C26H16F6N4O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
PubChem CID164619324
Molecular FormulaC26H16F6N4O2
Molecular Weight530.43 g/mol
Exact Mass530.12
IUPAC Name4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
SMILESN#Cc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H16F6N4O2/c27-25(28,29)19-6-1-15(2-7-19)23-18(14-36(35-23)21-9-4-16(5-10-21)24(37)38)13-34-20-8-3-17(12-33)22(11-20)26(30,31)32/h1-11,14,34H,13H2,(H,37,38)
InChIKeyXEDBIMXESNZJNO-UHFFFAOYSA-N
XLogP6.76
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid (CID 164619324) is 4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is N#Cc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
The InChIKey is XEDBIMXESNZJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N4O2/c27-25(28,29)19-6-1-15(2-7-19)23-18(14-36(35-23)21-9-4-16(5-10-21)24(37)38)13-34-20-8-3-17(12-33)22(11-20)26(30,31)32/h1-11,14,34H,13H2,(H,37,38).
What are the key properties of 4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid?
4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid has a molecular weight of 530.43 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 164619324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).