[2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C22H23F3N2O3 — CID 5114931

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)20-26-16-3-1-2-4-17(16)27(20)11-19(29)30-12-18(28)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15H,5-12H2
InChIKeyQMBRJDLUPCDEIY-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.38
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 5114931) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID5114931
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)20-26-16-3-1-2-4-17(16)27(20)11-19(29)30-12-18(28)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15H,5-12H2
InChIKeyQMBRJDLUPCDEIY-UHFFFAOYSA-N
XLogP4.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 27650234
[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-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 26502077
1-benzofuran-2-ylmethyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 34155699
1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 1477753
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 29242867
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 46607524
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4541562
(2-phenyl-1,3-thiazol-5-yl)methyl 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4877188
[2-(1-adamantyl)-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8986783
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4617520

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 5114931) is [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is QMBRJDLUPCDEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)20-26-16-3-1-2-4-17(16)27(20)11-19(29)30-12-18(28)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15H,5-12H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 420.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 5114931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).