[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate

C20H20F3NO4 — CID 55417944

IUPAC[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(CCNC(=O)C(C)OC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3NO4/c1-13(18(25)24-11-10-14-6-8-17(27-2)9-7-14)28-19(26)15-4-3-5-16(12-15)20(21,22)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,25)
InChIKeyNYUOQADZEGNQRZ-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.62
Rot. Bonds7

About [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate

[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate (PubChem CID 55417944) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
PubChem CID55417944
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(CCNC(=O)C(C)OC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3NO4/c1-13(18(25)24-11-10-14-6-8-17(27-2)9-7-14)28-19(26)15-4-3-5-16(12-15)20(21,22)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,25)
InChIKeyNYUOQADZEGNQRZ-UHFFFAOYSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 55420830
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387249
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 46790590
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55423672
2-(4-methoxyphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55504113
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838862
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8528450
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860096

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate (CID 55417944) is [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate is COc1ccc(CCNC(=O)C(C)OC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is NYUOQADZEGNQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-13(18(25)24-11-10-14-6-8-17(27-2)9-7-14)28-19(26)15-4-3-5-16(12-15)20(21,22)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,25).
What are the key properties of [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 395.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 55417944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).