[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C22H19F3N4O3 — CID 46814588

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(C)c1ccc(-c2noc(COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)n2)cc1
InChIInChI=1S/C22H19F3N4O3/c1-13(2)14-7-9-15(10-8-14)20-27-18(32-28-20)12-31-19(30)11-29-17-6-4-3-5-16(17)26-21(29)22(23,24)25/h3-10,13H,11-12H2,1-2H3
InChIKeyMHPPHVVMCBEBOF-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.97
Rot. Bonds6

About [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 46814588) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID46814588
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(C)c1ccc(-c2noc(COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)n2)cc1
InChIInChI=1S/C22H19F3N4O3/c1-13(2)14-7-9-15(10-8-14)20-27-18(32-28-20)12-31-19(30)11-29-17-6-4-3-5-16(17)26-21(29)22(23,24)25/h3-10,13H,11-12H2,1-2H3
InChIKeyMHPPHVVMCBEBOF-UHFFFAOYSA-N
XLogP4.97
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46806056
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41295917
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(benzotriazol-1-yl)acetate
CID 18272472
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-ethoxyphenoxy)acetate
CID 8522826
1-benzofuran-2-ylmethyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 34155699
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478397
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630894
(2-phenyl-1,3-thiazol-5-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4877188
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 61313489

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 46814588) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is CC(C)c1ccc(-c2noc(COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)n2)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is MHPPHVVMCBEBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13(2)14-7-9-15(10-8-14)20-27-18(32-28-20)12-31-19(30)11-29-17-6-4-3-5-16(17)26-21(29)22(23,24)25/h3-10,13H,11-12H2,1-2H3.
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 444.41 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 46814588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).