4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide

C22H20FN5O3 — CID 19445433

IUPAC4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cccc(Cn2cnc(NC(=O)c3noc(C)c3COc3ccc(F)cc3)n2)c1
InChIInChI=1S/C22H20FN5O3/c1-14-4-3-5-16(10-14)11-28-13-24-22(26-28)25-21(29)20-19(15(2)31-27-20)12-30-18-8-6-17(23)7-9-18/h3-10,13H,11-12H2,1-2H3,(H,25,26,29)
InChIKeyKLJRZALZSOFSHW-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.90
Rot. Bonds7

About 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide

4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 19445433) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID19445433
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cccc(Cn2cnc(NC(=O)c3noc(C)c3COc3ccc(F)cc3)n2)c1
InChIInChI=1S/C22H20FN5O3/c1-14-4-3-5-16(10-14)11-28-13-24-22(26-28)25-21(29)20-19(15(2)31-27-20)12-30-18-8-6-17(23)7-9-18/h3-10,13H,11-12H2,1-2H3,(H,25,26,29)
InChIKeyKLJRZALZSOFSHW-UHFFFAOYSA-N
XLogP3.90
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19492670
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19492393
4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445428
4-[(2,3-dimethylphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490571
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445441
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484320
N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490591
4-[(2,4-dimethylphenoxy)methyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19484285
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488198
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19443080
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19492405
4-[(4-fluorophenoxy)methyl]-5-methyl-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide
CID 19445250

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide (CID 19445433) is 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide is Cc1cccc(Cn2cnc(NC(=O)c3noc(C)c3COc3ccc(F)cc3)n2)c1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is KLJRZALZSOFSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-14-4-3-5-16(10-14)11-28-13-24-22(26-28)25-21(29)20-19(15(2)31-27-20)12-30-18-8-6-17(23)7-9-18/h3-10,13H,11-12H2,1-2H3,(H,25,26,29).
What are the key properties of 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide?
4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19445433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).