4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid

C27H24F3N3O3 — CID 68533370

IUPAC4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2C(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24F3N3O3/c1-16(2)25-24(33(32-31-25)23-7-5-4-6-22(23)27(28,29)30)15-36-20-12-13-21(17(3)14-20)18-8-10-19(11-9-18)26(34)35/h4-14,16H,15H2,1-3H3,(H,34,35)
InChIKeyUFSPYRVXORFPNT-UHFFFAOYSA-N
MW495.50 g/mol
LogP6.66
Rot. Bonds7

About 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid

4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 68533370) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
PubChem CID68533370
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2C(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24F3N3O3/c1-16(2)25-24(33(32-31-25)23-7-5-4-6-22(23)27(28,29)30)15-36-20-12-13-21(17(3)14-20)18-8-10-19(11-9-18)26(34)35/h4-14,16H,15H2,1-3H3,(H,34,35)
InChIKeyUFSPYRVXORFPNT-UHFFFAOYSA-N
XLogP6.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(5-Methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid
CID 164623804
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574708
[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 134150659
4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 23624289
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic Acid
CID 24862741
3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid
CID 24862821
4-[({6-[5-Isopropyl-3-(2-trifluoromethoxy-phenyl)-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-pyridin-3-yl}-methyl-amino)-methyl]-2-methyl-benzoic Acid
CID 24862900
methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
CID 57443362
3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57443370
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic acid methyl ester
CID 66704211
3-[[[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66704244
3-(2-{4-[4-Isopropyl-2-(2-trifluoromethyl-phenyl)-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-vinyl)-benzoic acid methyl ester
CID 67527608

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid (CID 68533370) is 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2C(F)(F)F)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is UFSPYRVXORFPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-16(2)25-24(33(32-31-25)23-7-5-4-6-22(23)27(28,29)30)15-36-20-12-13-21(17(3)14-20)18-8-10-19(11-9-18)26(34)35/h4-14,16H,15H2,1-3H3,(H,34,35).
What are the key properties of 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid?
4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid has a molecular weight of 495.50 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 68533370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).