5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C18H20FNO4 — CID 119227053

IUPAC5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)CCc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C18H20FNO4/c1-11(6-7-13-4-3-5-14(19)8-13)17(21)20-10-15-9-16(18(22)23)12(2)24-15/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySSHDYUUKNPQZEC-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.31
Rot. Bonds7

About 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119227053) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119227053
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(=O)C(C)CCc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C18H20FNO4/c1-11(6-7-13-4-3-5-14(19)8-13)17(21)20-10-15-9-16(18(22)23)12(2)24-15/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySSHDYUUKNPQZEC-UHFFFAOYSA-N
XLogP3.31
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119227053) is 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(=O)C(C)CCc2cccc(F)c2)cc1C(=O)O.
What is the InChIKey of 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is SSHDYUUKNPQZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-11(6-7-13-4-3-5-14(19)8-13)17(21)20-10-15-9-16(18(22)23)12(2)24-15/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 333.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119227053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).