[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C23H22F3N3O4 — CID 29315136

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C23H22F3N3O4/c1-22(2,3)21(32)27-15-10-8-14(9-11-15)18(30)13-33-19(31)12-29-17-7-5-4-6-16(17)28-20(29)23(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,32)
InChIKeySIYXMTCSQUGVIJ-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.47
Rot. Bonds6

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 29315136) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID29315136
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C23H22F3N3O4/c1-22(2,3)21(32)27-15-10-8-14(9-11-15)18(30)13-33-19(31)12-29-17-7-5-4-6-16(17)28-20(29)23(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,32)
InChIKeySIYXMTCSQUGVIJ-UHFFFAOYSA-N
XLogP4.47
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7432363
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29242867
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29348413
[2-(benzylamino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4779634
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 16543456
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 43026303
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4541562
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4617520
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 21179267
[2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 5114931
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 40633280
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46622589

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 29315136) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is SIYXMTCSQUGVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-22(2,3)21(32)27-15-10-8-14(9-11-15)18(30)13-33-19(31)12-29-17-7-5-4-6-16(17)28-20(29)23(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,32).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 461.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 29315136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).