[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

C21H21ClF3N3O4 — CID 30995401

IUPAC[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C21H21ClF3N3O4/c22-16-9-5-4-8-15(16)17(27-20(26)31)10-19(30)32-12-18(29)28(13-21(23,24)25)11-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H3,26,27,31)/t17-/m1/s1
InChIKeyUTJOACJKJMGDLJ-QGZVFWFLSA-N
MW471.86 g/mol
LogP3.57
Rot. Bonds9

About [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (PubChem CID 30995401) has the molecular formula C21H21ClF3N3O4 and a molecular weight of 471.86 g/mol. Its IUPAC name is [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
PubChem CID30995401
Molecular FormulaC21H21ClF3N3O4
Molecular Weight471.86 g/mol
Exact Mass471.12
IUPAC Name[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C21H21ClF3N3O4/c22-16-9-5-4-8-15(16)17(27-20(26)31)10-19(30)32-12-18(29)28(13-21(23,24)25)11-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H3,26,27,31)/t17-/m1/s1
InChIKeyUTJOACJKJMGDLJ-QGZVFWFLSA-N
XLogP3.57
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757798
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757828
[2-oxo-2-(pentan-3-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757813
[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 30393194
ethyl (3S)-3-(2-chlorophenyl)-3-(4-phenylbutanoylamino)propanoate
CID 7310535
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757990
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757793
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 71822913
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757922
4-amino-N-benzyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 81075244
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757885

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (CID 30995401) is [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is NC(=O)N[C@H](CC(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F)c1ccccc1Cl.
What is the InChIKey of [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is UTJOACJKJMGDLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21ClF3N3O4/c22-16-9-5-4-8-15(16)17(27-20(26)31)10-19(30)32-12-18(29)28(13-21(23,24)25)11-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H3,26,27,31)/t17-/m1/s1.
What are the key properties of [2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
[2-[benzyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 471.86 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 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] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 30995401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).