[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C20H20F3NO4 — CID 55315611

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C20H20F3NO4/c1-19(2,3)14-6-4-13(5-7-14)16(25)12-28-18(27)11-24-10-15(20(21,22)23)8-9-17(24)26/h4-10H,11-12H2,1-3H3
InChIKeyUQMKNZHVHBZWGY-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.59
Rot. Bonds5

About [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 55315611) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID55315611
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C20H20F3NO4/c1-19(2,3)14-6-4-13(5-7-14)16(25)12-28-18(27)11-24-10-15(20(21,22)23)8-9-17(24)26/h4-10H,11-12H2,1-3H3
InChIKeyUQMKNZHVHBZWGY-UHFFFAOYSA-N
XLogP3.59
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 18271367
(1-amino-1-oxopropan-2-yl) 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 42901397
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 42984349
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
CID 702585
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 4856461
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 18268883
N-[[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]phenyl]methyl]acetamide
CID 17409636
[2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 18280639
1-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 7802597
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 9114915
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 9109786
2-(3-ethylphenoxy)ethyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 8903016

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 55315611) is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is CC(C)(C)c1ccc(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is UQMKNZHVHBZWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-19(2,3)14-6-4-13(5-7-14)16(25)12-28-18(27)11-24-10-15(20(21,22)23)8-9-17(24)26/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 395.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 55315611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).