[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C22H22F3NO4 — CID 7767493

IUPAC[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H22F3NO4/c1-21(2,3)16-9-7-15(8-10-16)20(29)26-18(27)13-30-19(28)12-14-5-4-6-17(11-14)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,27,29)
InChIKeyMLCHLLDBAIWDOJ-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.05
Rot. Bonds5

About [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 7767493) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID7767493
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H22F3NO4/c1-21(2,3)16-9-7-15(8-10-16)20(29)26-18(27)13-30-19(28)12-14-5-4-6-17(11-14)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,27,29)
InChIKeyMLCHLLDBAIWDOJ-UHFFFAOYSA-N
XLogP4.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate
CID 4605583
(2-Benzamido-2-oxoethyl) 2,4,6-trimethylbenzoate
CID 7472903
(2-Benzamido-2-oxoethyl) 2-phenylbutanoate
CID 16528422
[2-Oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 24979552
[2-[(4-Tert-butylbenzoyl)amino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4875476
(2-Benzamido-2-oxoethyl) 2-(4-fluorophenyl)acetate
CID 7759086
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 101755925
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 135000274
[2-[(4-Tert-butylbenzoyl)amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2568954
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3662612
Ethyl 2-[4-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]acetate
CID 23453110
Methyl 2-[2-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)phenyl]benzoate
CID 139944382

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 7767493) is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is MLCHLLDBAIWDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-21(2,3)16-9-7-15(8-10-16)20(29)26-18(27)13-30-19(28)12-14-5-4-6-17(11-14)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,27,29).
What are the key properties of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 421.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 7767493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).