[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate

C13H13ClF3N3O4 — CID 3655422

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate
SMILESCC(NC(N)=O)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H13ClF3N3O4/c1-6(19-12(18)23)11(22)24-5-10(21)20-9-4-7(13(15,16)17)2-3-8(9)14/h2-4,6H,5H2,1H3,(H,20,21)(H3,18,19,23)
InChIKeyFEZNHONGFPNSKY-UHFFFAOYSA-N
MW367.71 g/mol
LogP1.90
Rot. Bonds5

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate (PubChem CID 3655422) has the molecular formula C13H13ClF3N3O4 and a molecular weight of 367.71 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate
PubChem CID3655422
Molecular FormulaC13H13ClF3N3O4
Molecular Weight367.71 g/mol
Exact Mass367.05
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate
SMILESCC(NC(N)=O)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H13ClF3N3O4/c1-6(19-12(18)23)11(22)24-5-10(21)20-9-4-7(13(15,16)17)2-3-8(9)14/h2-4,6H,5H2,1H3,(H,20,21)(H3,18,19,23)
InChIKeyFEZNHONGFPNSKY-UHFFFAOYSA-N
XLogP1.90
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.71
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)propanoate
CID 2367757
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3957200
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1184428
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]acetate
CID 7407565
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4681208
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668422
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)butanoate
CID 99657426
2-[2-chloro-4-(2-methylpropylsulfamoyl)phenoxy]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2207126
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)pentanoate
CID 22693902
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9048951
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2631675

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate (CID 3655422) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate is CC(NC(N)=O)C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate?
The InChIKey is FEZNHONGFPNSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O4/c1-6(19-12(18)23)11(22)24-5-10(21)20-9-4-7(13(15,16)17)2-3-8(9)14/h2-4,6H,5H2,1H3,(H,20,21)(H3,18,19,23).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate has a molecular weight of 367.71 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate is sourced from PubChem (CID 3655422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).