4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid

C22H17F3N6O2 — CID 118324508

IUPAC4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(Cc3ccc(C(=O)O)cc3)nn2)c1
InChIInChI=1S/C22H17F3N6O2/c1-13-8-16(10-17(9-13)27-21-26-7-6-19(28-21)22(23,24)25)18-12-31(30-29-18)11-14-2-4-15(5-3-14)20(32)33/h2-10,12H,11H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyLOGBHIBYIKCHCI-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.55
Rot. Bonds6

About 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid

4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid (PubChem CID 118324508) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid
PubChem CID118324508
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(Cc3ccc(C(=O)O)cc3)nn2)c1
InChIInChI=1S/C22H17F3N6O2/c1-13-8-16(10-17(9-13)27-21-26-7-6-19(28-21)22(23,24)25)18-12-31(30-29-18)11-14-2-4-15(5-3-14)20(32)33/h2-10,12H,11H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyLOGBHIBYIKCHCI-UHFFFAOYSA-N
XLogP4.55
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid (CID 118324508) is 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(Cc3ccc(C(=O)O)cc3)nn2)c1.
What is the InChIKey of 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid?
The InChIKey is LOGBHIBYIKCHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-13-8-16(10-17(9-13)27-21-26-7-6-19(28-21)22(23,24)25)18-12-31(30-29-18)11-14-2-4-15(5-3-14)20(32)33/h2-10,12H,11H2,1H3,(H,32,33)(H,26,27,28).
What are the key properties of 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid?
4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid has a molecular weight of 454.41 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118324508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).