5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C17H18FNO4 — CID 119226574

IUPAC5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)Cc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C17H18FNO4/c1-10(6-12-4-3-5-13(18)7-12)16(20)19-9-14-8-15(17(21)22)11(2)23-14/h3-5,7-8,10H,6,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKILITDNYVMIKSJ-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.92
Rot. Bonds6

About 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226574) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226574
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)Cc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C17H18FNO4/c1-10(6-12-4-3-5-13(18)7-12)16(20)19-9-14-8-15(17(21)22)11(2)23-14/h3-5,7-8,10H,6,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKILITDNYVMIKSJ-UHFFFAOYSA-N
XLogP2.92
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226574) is 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)C(C)Cc2cccc(F)c2)cc1C(=O)O.
What is the InChIKey of 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is KILITDNYVMIKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-10(6-12-4-3-5-13(18)7-12)16(20)19-9-14-8-15(17(21)22)11(2)23-14/h3-5,7-8,10H,6,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).