(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate

C20H19F3N2O6 — CID 89048960

IUPAC(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)CCC(=O)OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C20H19F3N2O6/c1-11(2-9-16(26)31-19(28)20(21,22)23)10-14-7-8-15(29-14)18(27)30-13-5-3-12(4-6-13)17(24)25/h3-8,11H,2,9-10H2,1H3,(H3,24,25)
InChIKeyAUZOFKFFOUYVJE-UHFFFAOYSA-N
MW440.37 g/mol
LogP3.37
Rot. Bonds8

About (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate

(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate (PubChem CID 89048960) has the molecular formula C20H19F3N2O6 and a molecular weight of 440.37 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate
PubChem CID89048960
Molecular FormulaC20H19F3N2O6
Molecular Weight440.37 g/mol
Exact Mass440.12
IUPAC Name(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)CCC(=O)OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C20H19F3N2O6/c1-11(2-9-16(26)31-19(28)20(21,22)23)10-14-7-8-15(29-14)18(27)30-13-5-3-12(4-6-13)17(24)25/h3-8,11H,2,9-10H2,1H3,(H3,24,25)
InChIKeyAUZOFKFFOUYVJE-UHFFFAOYSA-N
XLogP3.37
TPSA132.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

(2S)-5-amino-2-[[(2S)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 74982936
(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 89136855
4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid
CID 89048839
(4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate
CID 89048877
3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 74982947
3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 74982995
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 53242075
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
7-amino-7-[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]heptanoic acid;hydrochloride
CID 70048929

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate?
The IUPAC name of (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate (CID 89048960) is (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate.
What is the SMILES notation for (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate?
The canonical SMILES for (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)CCC(=O)OC(=O)C(F)(F)F)o2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate?
The InChIKey is AUZOFKFFOUYVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O6/c1-11(2-9-16(26)31-19(28)20(21,22)23)10-14-7-8-15(29-14)18(27)30-13-5-3-12(4-6-13)17(24)25/h3-8,11H,2,9-10H2,1H3,(H3,24,25).
What are the key properties of (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate?
(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate has a molecular weight of 440.37 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate is sourced from PubChem (CID 89048960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).