[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

C12H8F6N2O4 — CID 5034926

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESNC(=O)NC(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F6N2O4/c13-11(14,15)6-1-5(2-7(3-6)12(16,17)18)9(22)24-4-8(21)20-10(19)23/h1-3H,4H2,(H3,19,20,21,23)
InChIKeyWWADHSCHDHAGEK-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.08
Rot. Bonds3

About [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 5034926) has the molecular formula C12H8F6N2O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID5034926
Molecular FormulaC12H8F6N2O4
Molecular Weight358.19 g/mol
Exact Mass358.04
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESNC(=O)NC(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F6N2O4/c13-11(14,15)6-1-5(2-7(3-6)12(16,17)18)9(22)24-4-8(21)20-10(19)23/h1-3H,4H2,(H3,19,20,21,23)
InChIKeyWWADHSCHDHAGEK-UHFFFAOYSA-N
XLogP2.08
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526023
[2-(carbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627221
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 29406989
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61322622
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796157
[2-(carbamoylamino)-2-oxoethyl] 4-iodobenzoate
CID 2469650
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 2504258
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889737
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505912

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 5034926) is [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is NC(=O)NC(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is WWADHSCHDHAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O4/c13-11(14,15)6-1-5(2-7(3-6)12(16,17)18)9(22)24-4-8(21)20-10(19)23/h1-3H,4H2,(H3,19,20,21,23).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 358.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 5034926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).