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

C21H17F2N5O3 — CID 19445428

IUPAC4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)c1COc1ccc(F)cc1
InChIInChI=1S/C21H17F2N5O3/c1-13-18(11-30-17-8-6-16(23)7-9-17)19(27-31-13)20(29)25-21-24-12-28(26-21)10-14-2-4-15(22)5-3-14/h2-9,12H,10-11H2,1H3,(H,25,26,29)
InChIKeyHUNFULBCFNLUKO-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.73
Rot. Bonds7

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

4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19445428) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19445428
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)c1COc1ccc(F)cc1
InChIInChI=1S/C21H17F2N5O3/c1-13-18(11-30-17-8-6-16(23)7-9-17)19(27-31-13)20(29)25-21-24-12-28(26-21)10-14-2-4-15(22)5-3-14/h2-9,12H,10-11H2,1H3,(H,25,26,29)
InChIKeyHUNFULBCFNLUKO-UHFFFAOYSA-N
XLogP3.73
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-fluorophenoxy)methyl]-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19445433
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-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19492393
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-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19492405
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443749
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-[(4-fluorophenoxy)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445267
N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490591
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-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484028

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19445428) is 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)c1COc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is HUNFULBCFNLUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c1-13-18(11-30-17-8-6-16(23)7-9-17)19(27-31-13)20(29)25-21-24-12-28(26-21)10-14-2-4-15(22)5-3-14/h2-9,12H,10-11H2,1H3,(H,25,26,29).
What are the key properties of 4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
4-[(4-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 3.73, 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]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19445428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).