2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid

C20H14FN5O6 — CID 67367071

IUPAC2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid
SMILESCC(=O)c1ccc(Cn2nc(C(N)=O)c(-c3nc(C(=O)O)c(-c4cccc(F)c4)o3)n2)o1
InChIInChI=1S/C20H14FN5O6/c1-9(27)13-6-5-12(31-13)8-26-24-14(18(22)28)15(25-26)19-23-16(20(29)30)17(32-19)10-3-2-4-11(21)7-10/h2-7H,8H2,1H3,(H2,22,28)(H,29,30)
InChIKeyZGQWYHDTNVDTTE-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.38
Rot. Bonds7

About 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid

2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 67367071) has the molecular formula C20H14FN5O6 and a molecular weight of 439.36 g/mol. Its IUPAC name is 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid
PubChem CID67367071
Molecular FormulaC20H14FN5O6
Molecular Weight439.36 g/mol
Exact Mass439.09
IUPAC Name2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid
SMILESCC(=O)c1ccc(Cn2nc(C(N)=O)c(-c3nc(C(=O)O)c(-c4cccc(F)c4)o3)n2)o1
InChIInChI=1S/C20H14FN5O6/c1-9(27)13-6-5-12(31-13)8-26-24-14(18(22)28)15(25-26)19-23-16(20(29)30)17(32-19)10-3-2-4-11(21)7-10/h2-7H,8H2,1H3,(H2,22,28)(H,29,30)
InChIKeyZGQWYHDTNVDTTE-UHFFFAOYSA-N
XLogP2.38
TPSA167.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid (CID 67367071) is 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid is CC(=O)c1ccc(Cn2nc(C(N)=O)c(-c3nc(C(=O)O)c(-c4cccc(F)c4)o3)n2)o1.
What is the InChIKey of 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is ZGQWYHDTNVDTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O6/c1-9(27)13-6-5-12(31-13)8-26-24-14(18(22)28)15(25-26)19-23-16(20(29)30)17(32-19)10-3-2-4-11(21)7-10/h2-7H,8H2,1H3,(H2,22,28)(H,29,30).
What are the key properties of 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid?
2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 439.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetylfuran-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67367071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).