2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate

C20H27F3N2O6 — CID 563800

IUPAC2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate
SMILESCCOCCOC(=O)CNC(=O)C(CCC(=O)OCC(F)(F)F)NCc1ccccc1
InChIInChI=1S/C20H27F3N2O6/c1-2-29-10-11-30-18(27)13-25-19(28)16(24-12-15-6-4-3-5-7-15)8-9-17(26)31-14-20(21,22)23/h3-7,16,24H,2,8-14H2,1H3,(H,25,28)
InChIKeyVCUOAIPLNDGPHY-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.73
Rot. Bonds14

About 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate

2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 563800) has the molecular formula C20H27F3N2O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate
PubChem CID563800
Molecular FormulaC20H27F3N2O6
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Name2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate
SMILESCCOCCOC(=O)CNC(=O)C(CCC(=O)OCC(F)(F)F)NCc1ccccc1
InChIInChI=1S/C20H27F3N2O6/c1-2-29-10-11-30-18(27)13-25-19(28)16(24-12-15-6-4-3-5-7-15)8-9-17(26)31-14-20(21,22)23/h3-7,16,24H,2,8-14H2,1H3,(H,25,28)
InChIKeyVCUOAIPLNDGPHY-UHFFFAOYSA-N
XLogP1.73
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 137632757
(8R,10S,13S)-13-Methylcarbamoyl-5,11,16-trioxo-10-phenethyl-1-oxa-4,9,12-triaza-cyclohexadecane-8-carboxylic acid
CID 11754739
diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
CID 168292588
(4R)-5-(benzylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 44375499
butyl N-[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamate
CID 44347861
5-[(1-Methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 44352521
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate
CID 46879213
cinnamoyl(E)-Gly-Ala-D-Glu(OEt)-OEt
CID 127046135
ethyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 171349518
tert-butyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 171351715
tert-butyl (2S)-4-(benzylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 171353234
ethyl (2S)-4-[(4-fluorophenyl)methylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 171355934

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate (CID 563800) is 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate is CCOCCOC(=O)CNC(=O)C(CCC(=O)OCC(F)(F)F)NCc1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate?
The InChIKey is VCUOAIPLNDGPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O6/c1-2-29-10-11-30-18(27)13-25-19(28)16(24-12-15-6-4-3-5-7-15)8-9-17(26)31-14-20(21,22)23/h3-7,16,24H,2,8-14H2,1H3,(H,25,28).
What are the key properties of 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate?
2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate has a molecular weight of 448.44 g/mol, XLogP of 1.73, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(benzylamino)-5-[[2-(2-ethoxyethoxy)-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 563800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).