[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate

C19H25F3N2O4 — CID 42939179

IUPAC[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(NC(=O)C(C)(C)C)C(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C19H25F3N2O4/c1-13(23-17(27)18(2,3)4)16(26)28-11-15(25)24(12-19(20,21)22)10-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,23,27)
InChIKeyCSGRGLFDXULEAW-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.67
Rot. Bonds7

About [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate

[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate (PubChem CID 42939179) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate.

Molecular Properties

Compound Name[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
PubChem CID42939179
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
SMILESCC(NC(=O)C(C)(C)C)C(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C19H25F3N2O4/c1-13(23-17(27)18(2,3)4)16(26)28-11-15(25)24(12-19(20,21)22)10-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,23,27)
InChIKeyCSGRGLFDXULEAW-UHFFFAOYSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
The IUPAC name of [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate (CID 42939179) is [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate.
What is the SMILES notation for [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
The canonical SMILES for [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate is CC(NC(=O)C(C)(C)C)C(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F.
What is the InChIKey of [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
The InChIKey is CSGRGLFDXULEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-13(23-17(27)18(2,3)4)16(26)28-11-15(25)24(12-19(20,21)22)10-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,23,27).
What are the key properties of [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate has a molecular weight of 402.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate is sourced from PubChem (CID 42939179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).