4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid

C27H22F3N3O4 — CID 68533809

IUPAC4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
SMILESCc1cc(OCc2c(C3CC3)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22F3N3O4/c1-16-14-20(12-13-21(16)17-6-10-19(11-7-17)26(34)35)36-15-23-25(18-8-9-18)31-32-33(23)22-4-2-3-5-24(22)37-27(28,29)30/h2-7,10-14,18H,8-9,15H2,1H3,(H,34,35)
InChIKeyBGJXHNMKJPORDC-UHFFFAOYSA-N
MW509.48 g/mol
LogP6.30
Rot. Bonds8

About 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid

4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid (PubChem CID 68533809) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
PubChem CID68533809
Molecular FormulaC27H22F3N3O4
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Name4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
SMILESCc1cc(OCc2c(C3CC3)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22F3N3O4/c1-16-14-20(12-13-21(16)17-6-10-19(11-7-17)26(34)35)36-15-23-25(18-8-9-18)31-32-33(23)22-4-2-3-5-24(22)37-27(28,29)30/h2-7,10-14,18H,8-9,15H2,1H3,(H,34,35)
InChIKeyBGJXHNMKJPORDC-UHFFFAOYSA-N
XLogP6.30
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid?
The IUPAC name of 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid (CID 68533809) is 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid?
The canonical SMILES for 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid is Cc1cc(OCc2c(C3CC3)nnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid?
The InChIKey is BGJXHNMKJPORDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-16-14-20(12-13-21(16)17-6-10-19(11-7-17)26(34)35)36-15-23-25(18-8-9-18)31-32-33(23)22-4-2-3-5-24(22)37-27(28,29)30/h2-7,10-14,18H,8-9,15H2,1H3,(H,34,35).
What are the key properties of 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid?
4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid has a molecular weight of 509.48 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 68533809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).