1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide

C17H17F2N5O2 — CID 42215253

IUPAC1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
SMILESCC(C)c1cc(CNC(=O)c2cn(Cc3c(F)cccc3F)nn2)on1
InChIInChI=1S/C17H17F2N5O2/c1-10(2)15-6-11(26-22-15)7-20-17(25)16-9-24(23-21-16)8-12-13(18)4-3-5-14(12)19/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)
InChIKeyJCCHEAOYBKCKQV-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.65
Rot. Bonds6

About 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide

1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide (PubChem CID 42215253) has the molecular formula C17H17F2N5O2 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
PubChem CID42215253
Molecular FormulaC17H17F2N5O2
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
SMILESCC(C)c1cc(CNC(=O)c2cn(Cc3c(F)cccc3F)nn2)on1
InChIInChI=1S/C17H17F2N5O2/c1-10(2)15-6-11(26-22-15)7-20-17(25)16-9-24(23-21-16)8-12-13(18)4-3-5-14(12)19/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)
InChIKeyJCCHEAOYBKCKQV-UHFFFAOYSA-N
XLogP2.65
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide (CID 42215253) is 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide is CC(C)c1cc(CNC(=O)c2cn(Cc3c(F)cccc3F)nn2)on1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The InChIKey is JCCHEAOYBKCKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O2/c1-10(2)15-6-11(26-22-15)7-20-17(25)16-9-24(23-21-16)8-12-13(18)4-3-5-14(12)19/h3-6,9-10H,7-8H2,1-2H3,(H,20,25).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 361.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 42215253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).