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

C23H19F3N6O2 — CID 118324555

IUPAC2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(Cc3ccc(CC(=O)O)cc3)nn2)c1
InChIInChI=1S/C23H19F3N6O2/c1-14-8-17(11-18(9-14)28-22-27-7-6-20(29-22)23(24,25)26)19-13-32(31-30-19)12-16-4-2-15(3-5-16)10-21(33)34/h2-9,11,13H,10,12H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyWOESRTLAZWVRTA-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.48
Rot. Bonds7

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

2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid (PubChem CID 118324555) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid
PubChem CID118324555
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(Cc3ccc(CC(=O)O)cc3)nn2)c1
InChIInChI=1S/C23H19F3N6O2/c1-14-8-17(11-18(9-14)28-22-27-7-6-20(29-22)23(24,25)26)19-13-32(31-30-19)12-16-4-2-15(3-5-16)10-21(33)34/h2-9,11,13H,10,12H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyWOESRTLAZWVRTA-UHFFFAOYSA-N
XLogP4.48
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid (CID 118324555) is 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cn(Cc3ccc(CC(=O)O)cc3)nn2)c1.
What is the InChIKey of 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid?
The InChIKey is WOESRTLAZWVRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-14-8-17(11-18(9-14)28-22-27-7-6-20(29-22)23(24,25)26)19-13-32(31-30-19)12-16-4-2-15(3-5-16)10-21(33)34/h2-9,11,13H,10,12H2,1H3,(H,33,34)(H,27,28,29).
What are the key properties of 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid?
2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid has a molecular weight of 468.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 118324555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).