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

C23H22FN5O3 — CID 19444842

IUPAC4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(OCc2c(C(=O)Nc3ncn(Cc4ccccc4F)n3)noc2C)c1
InChIInChI=1S/C23H22FN5O3/c1-14-8-9-15(2)20(10-14)31-12-18-16(3)32-28-21(18)22(30)26-23-25-13-29(27-23)11-17-6-4-5-7-19(17)24/h4-10,13H,11-12H2,1-3H3,(H,26,27,30)
InChIKeyDYDRHUWWTUEGDP-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.21
Rot. Bonds7

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

4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19444842) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19444842
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(C)c(OCc2c(C(=O)Nc3ncn(Cc4ccccc4F)n3)noc2C)c1
InChIInChI=1S/C23H22FN5O3/c1-14-8-9-15(2)20(10-14)31-12-18-16(3)32-28-21(18)22(30)26-23-25-13-29(27-23)11-17-6-4-5-7-19(17)24/h4-10,13H,11-12H2,1-3H3,(H,26,27,30)
InChIKeyDYDRHUWWTUEGDP-UHFFFAOYSA-N
XLogP4.21
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444844
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19445143
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484316
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
4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443497
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444402
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-[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-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484028
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
4-[(3-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19492670
4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19445433

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19444842) is 4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(C)c(OCc2c(C(=O)Nc3ncn(Cc4ccccc4F)n3)noc2C)c1.
What is the InChIKey of 4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is DYDRHUWWTUEGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-14-8-9-15(2)20(10-14)31-12-18-16(3)32-28-21(18)22(30)26-23-25-13-29(27-23)11-17-6-4-5-7-19(17)24/h4-10,13H,11-12H2,1-3H3,(H,26,27,30).
What are the key properties of 4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19444842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).