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

C17H12F6N2O5 — CID 16526023

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)NCc1ccco1
InChIInChI=1S/C17H12F6N2O5/c18-16(19,20)10-4-9(5-11(6-10)17(21,22)23)14(27)30-8-13(26)25-15(28)24-7-12-2-1-3-29-12/h1-6H,7-8H2,(H2,24,25,26,28)
InChIKeyASNHPYNJKQLPJK-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.50
Rot. Bonds5

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

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 16526023) has the molecular formula C17H12F6N2O5 and a molecular weight of 438.28 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID16526023
Molecular FormulaC17H12F6N2O5
Molecular Weight438.28 g/mol
Exact Mass438.07
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)NCc1ccco1
InChIInChI=1S/C17H12F6N2O5/c18-16(19,20)10-4-9(5-11(6-10)17(21,22)23)14(27)30-8-13(26)25-15(28)24-7-12-2-1-3-29-12/h1-6H,7-8H2,(H2,24,25,26,28)
InChIKeyASNHPYNJKQLPJK-UHFFFAOYSA-N
XLogP3.50
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631789
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504373
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413781
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 7949805
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2554865
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837445
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488908
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193785
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2675467
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556770

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 16526023) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is ASNHPYNJKQLPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O5/c18-16(19,20)10-4-9(5-11(6-10)17(21,22)23)14(27)30-8-13(26)25-15(28)24-7-12-2-1-3-29-12/h1-6H,7-8H2,(H2,24,25,26,28).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 438.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 16526023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).