ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H19F3N2O4 — CID 1261096

IUPACethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)C(F)(F)F)c1C
InChIInChI=1S/C17H19F3N2O4/c1-4-25-15(23)14-10(2)13(11(3)21-14)9-22(16(24)17(18,19)20)8-12-6-5-7-26-12/h5-7,21H,4,8-9H2,1-3H3
InChIKeyXRUGLYHABQABNV-UHFFFAOYSA-N
MW372.34 g/mol
LogP3.49
Rot. Bonds6

About ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 1261096) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID1261096
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Nameethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)C(F)(F)F)c1C
InChIInChI=1S/C17H19F3N2O4/c1-4-25-15(23)14-10(2)13(11(3)21-14)9-22(16(24)17(18,19)20)8-12-6-5-7-26-12/h5-7,21H,4,8-9H2,1-3H3
InChIKeyXRUGLYHABQABNV-UHFFFAOYSA-N
XLogP3.49
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 1261096) is ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)C(F)(F)F)c1C.
What is the InChIKey of ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XRUGLYHABQABNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-4-25-15(23)14-10(2)13(11(3)21-14)9-22(16(24)17(18,19)20)8-12-6-5-7-26-12/h5-7,21H,4,8-9H2,1-3H3.
What are the key properties of ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 372.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[furan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 1261096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).