(2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate

C20H14F3N3O6 — CID 90106382

IUPAC(2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(Cn3cccc3C(=O)OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C20H14F3N3O6/c21-20(22,23)19(29)32-17(27)14-2-1-9-26(14)10-13-7-8-15(30-13)18(28)31-12-5-3-11(4-6-12)16(24)25/h1-9H,10H2,(H3,24,25)
InChIKeySLIDBTCSLUASHV-UHFFFAOYSA-N
MW449.34 g/mol
LogP2.88
Rot. Bonds6

About (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate

(2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate (PubChem CID 90106382) has the molecular formula C20H14F3N3O6 and a molecular weight of 449.34 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate
PubChem CID90106382
Molecular FormulaC20H14F3N3O6
Molecular Weight449.34 g/mol
Exact Mass449.08
IUPAC Name(2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(Cn3cccc3C(=O)OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C20H14F3N3O6/c21-20(22,23)19(29)32-17(27)14-2-1-9-26(14)10-13-7-8-15(30-13)18(28)31-12-5-3-11(4-6-12)16(24)25/h1-9H,10H2,(H3,24,25)
InChIKeySLIDBTCSLUASHV-UHFFFAOYSA-N
XLogP2.88
TPSA137.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate (CID 90106382) is (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(Cn3cccc3C(=O)OC(=O)C(F)(F)F)o2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate?
The InChIKey is SLIDBTCSLUASHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O6/c21-20(22,23)19(29)32-17(27)14-2-1-9-26(14)10-13-7-8-15(30-13)18(28)31-12-5-3-11(4-6-12)16(24)25/h1-9H,10H2,(H3,24,25).
What are the key properties of (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate?
(2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate has a molecular weight of 449.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 90106382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).