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

C21H18F2N6O2 — CID 53131770

IUPAC5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
SMILESCc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)cc4F)c3N)c(C)o2)c1
InChIInChI=1S/C21H18F2N6O2/c1-11-4-3-5-13(8-11)21-26-17(12(2)31-21)10-29-19(24)18(27-28-29)20(30)25-16-7-6-14(22)9-15(16)23/h3-9H,10,24H2,1-2H3,(H,25,30)
InChIKeyMMRUKRXYMPZLEK-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.71
Rot. Bonds5

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

5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide (PubChem CID 53131770) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
PubChem CID53131770
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
SMILESCc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)cc4F)c3N)c(C)o2)c1
InChIInChI=1S/C21H18F2N6O2/c1-11-4-3-5-13(8-11)21-26-17(12(2)31-21)10-29-19(24)18(27-28-29)20(30)25-16-7-6-14(22)9-15(16)23/h3-9H,10,24H2,1-2H3,(H,25,30)
InChIKeyMMRUKRXYMPZLEK-UHFFFAOYSA-N
XLogP3.71
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-difluorophenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53089120
5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 50836740
N-(2,4-difluorophenyl)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 26360076
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 46393343
N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53089211
5-amino-N-(3,4-dimethoxyphenyl)-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 46393338
1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53089135
N-(2,6-dimethylphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 42585949
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
5-amino-1-[(4-chlorophenyl)methyl]-N-(2,5-difluorophenyl)triazole-4-carboxamide
CID 7385962
N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53089027
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide (CID 53131770) is 5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide is Cc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)cc4F)c3N)c(C)o2)c1.
What is the InChIKey of 5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
The InChIKey is MMRUKRXYMPZLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-11-4-3-5-13(8-11)21-26-17(12(2)31-21)10-29-19(24)18(27-28-29)20(30)25-16-7-6-14(22)9-15(16)23/h3-9H,10,24H2,1-2H3,(H,25,30).
What are the key properties of 5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 53131770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).