ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate

C17H17F3N2O5 — CID 3416416

IUPACethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(NC(=O)OC)(c2ccccc2)C(F)(F)F)o1
InChIInChI=1S/C17H17F3N2O5/c1-3-26-14(23)12-9-10-13(27-12)21-16(17(18,19)20,22-15(24)25-2)11-7-5-4-6-8-11/h4-10,21H,3H2,1-2H3,(H,22,24)
InChIKeyAAZVZCSKHNGOIT-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.64
Rot. Bonds6

About ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate

ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate (PubChem CID 3416416) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate
PubChem CID3416416
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Nameethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(NC(=O)OC)(c2ccccc2)C(F)(F)F)o1
InChIInChI=1S/C17H17F3N2O5/c1-3-26-14(23)12-9-10-13(27-12)21-16(17(18,19)20,22-15(24)25-2)11-7-5-4-6-8-11/h4-10,21H,3H2,1-2H3,(H,22,24)
InChIKeyAAZVZCSKHNGOIT-UHFFFAOYSA-N
XLogP3.64
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate with MolForge

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Related Compounds

Methyl 5-benzamidofuran-2-carboxylate
CID 2767872
Methyl 5-[(4-methylbenzoyl)amino]-2-furoate
CID 2767877
ethyl 6-oxo-4-(trifluoromethyl)-7H-furo[2,3-b]pyridine-2-carboxylate
CID 2326123
Methyl 5-[(4-fluorobenzoyl)amino]-2-furoate
CID 2767873
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 2085751
[2-Oxo-2-[3-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 2432085
[1-Oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5-nitrofuran-2-carboxylate
CID 4797640
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
Propanoic acid, 2-[(3-acetylphenyl)amino]-3,3,3-trifluoro-2-[(2-furanylcarbonyl)amino]-, ethyl ester
CID 2817931
ethyl 3,3,3-trifluoro-N-(furan-2-ylcarbonyl)-2-{[2-(trifluoromethyl)phenyl]amino}alaninate
CID 3775896
methyl 5-[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]-2-furoate
CID 22049896
[5-[3-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]furan-2-yl]methyl carbamate
CID 60027448

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate (CID 3416416) is ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate is CCOC(=O)c1ccc(NC(NC(=O)OC)(c2ccccc2)C(F)(F)F)o1.
What is the InChIKey of ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate?
The InChIKey is AAZVZCSKHNGOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5/c1-3-26-14(23)12-9-10-13(27-12)21-16(17(18,19)20,22-15(24)25-2)11-7-5-4-6-8-11/h4-10,21H,3H2,1-2H3,(H,22,24).
What are the key properties of ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate?
ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate has a molecular weight of 386.33 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2,2,2-trifluoro-1-(methoxycarbonylamino)-1-phenylethyl]amino]furan-2-carboxylate is sourced from PubChem (CID 3416416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).