2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid

C19H19F2N5O4 — CID 67365572

IUPAC2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid
SMILESCC(F)(F)CCCCn1nc(C(N)=O)c(-c2nc(C(=O)O)c(-c3ccccc3)o2)n1
InChIInChI=1S/C19H19F2N5O4/c1-19(20,21)9-5-6-10-26-24-12(16(22)27)13(25-26)17-23-14(18(28)29)15(30-17)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H2,22,27)(H,28,29)
InChIKeyCYGSCMWPNACHHZ-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.22
Rot. Bonds9

About 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid

2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid (PubChem CID 67365572) has the molecular formula C19H19F2N5O4 and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid
PubChem CID67365572
Molecular FormulaC19H19F2N5O4
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC Name2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid
SMILESCC(F)(F)CCCCn1nc(C(N)=O)c(-c2nc(C(=O)O)c(-c3ccccc3)o2)n1
InChIInChI=1S/C19H19F2N5O4/c1-19(20,21)9-5-6-10-26-24-12(16(22)27)13(25-26)17-23-14(18(28)29)15(30-17)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H2,22,27)(H,28,29)
InChIKeyCYGSCMWPNACHHZ-UHFFFAOYSA-N
XLogP3.22
TPSA137.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid (CID 67365572) is 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid is CC(F)(F)CCCCn1nc(C(N)=O)c(-c2nc(C(=O)O)c(-c3ccccc3)o2)n1.
What is the InChIKey of 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is CYGSCMWPNACHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O4/c1-19(20,21)9-5-6-10-26-24-12(16(22)27)13(25-26)17-23-14(18(28)29)15(30-17)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H2,22,27)(H,28,29).
What are the key properties of 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 419.39 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-2-(5,5-difluorohexyl)triazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67365572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).