1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide

C21H18FN5O2 — CID 25460096

IUPAC1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
SMILESCN(Cc1cc(-c2ccccc2)no1)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C21H18FN5O2/c1-26(13-17-11-19(24-29-17)15-7-3-2-4-8-15)21(28)20-14-27(25-23-20)12-16-9-5-6-10-18(16)22/h2-11,14H,12-13H2,1H3
InChIKeyJJUMCANVLGRJRB-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.39
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide

1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide (PubChem CID 25460096) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
PubChem CID25460096
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide
SMILESCN(Cc1cc(-c2ccccc2)no1)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C21H18FN5O2/c1-26(13-17-11-19(24-29-17)15-7-3-2-4-8-15)21(28)20-14-27(25-23-20)12-16-9-5-6-10-18(16)22/h2-11,14H,12-13H2,1H3
InChIKeyJJUMCANVLGRJRB-UHFFFAOYSA-N
XLogP3.39
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide (CID 25460096) is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide is CN(Cc1cc(-c2ccccc2)no1)C(=O)c1cn(Cc2ccccc2F)nn1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
The InChIKey is JJUMCANVLGRJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-26(13-17-11-19(24-29-17)15-7-3-2-4-8-15)21(28)20-14-27(25-23-20)12-16-9-5-6-10-18(16)22/h2-11,14H,12-13H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide?
1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 25460096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).