2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid

C20H22F3N3O2 — CID 68556828

IUPAC2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CC(=O)O)(CC1)CC2
InChIInChI=1S/C20H22F3N3O2/c1-26-16(13-4-2-3-5-14(13)20(21,22)23)24-25-17(26)19-9-6-18(7-10-19,8-11-19)12-15(27)28/h2-5H,6-12H2,1H3,(H,27,28)
InChIKeyHXUGYFLGAHYPBY-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.57
Rot. Bonds4

About 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid

2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid (PubChem CID 68556828) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid
PubChem CID68556828
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CC(=O)O)(CC1)CC2
InChIInChI=1S/C20H22F3N3O2/c1-26-16(13-4-2-3-5-14(13)20(21,22)23)24-25-17(26)19-9-6-18(7-10-19,8-11-19)12-15(27)28/h2-5H,6-12H2,1H3,(H,27,28)
InChIKeyHXUGYFLGAHYPBY-UHFFFAOYSA-N
XLogP4.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59255569
4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide
CID 20755040
1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 44610625
(2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid
CID 44622449
(2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 70235678
1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44622368
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 44621740
(2-chlorophenyl) N-methyl-N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 143931627
2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole
CID 143517261
1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 44622370
4-methyl-3-[4-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 162580314
1-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 44622075

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid?
The IUPAC name of 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid (CID 68556828) is 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid.
What is the SMILES notation for 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid?
The canonical SMILES for 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CC(=O)O)(CC1)CC2.
What is the InChIKey of 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid?
The InChIKey is HXUGYFLGAHYPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-26-16(13-4-2-3-5-14(13)20(21,22)23)24-25-17(26)19-9-6-18(7-10-19,8-11-19)12-15(27)28/h2-5H,6-12H2,1H3,(H,27,28).
What are the key properties of 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid?
2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid has a molecular weight of 393.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid is sourced from PubChem (CID 68556828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).