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

C21H15Cl2F2N5O3 — CID 19484028

IUPACN-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)c1COc1ccc(F)cc1F
InChIInChI=1S/C21H15Cl2F2N5O3/c1-11-15(9-32-18-5-4-14(24)7-17(18)25)19(29-33-11)20(31)27-21-26-10-30(28-21)8-12-2-3-13(22)6-16(12)23/h2-7,10H,8-9H2,1H3,(H,27,28,31)
InChIKeyDKZPEULPGSMASC-UHFFFAOYSA-N
MW494.29 g/mol
LogP5.04
Rot. Bonds7

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

N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19484028) has the molecular formula C21H15Cl2F2N5O3 and a molecular weight of 494.29 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19484028
Molecular FormulaC21H15Cl2F2N5O3
Molecular Weight494.29 g/mol
Exact Mass493.05
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)c1COc1ccc(F)cc1F
InChIInChI=1S/C21H15Cl2F2N5O3/c1-11-15(9-32-18-5-4-14(24)7-17(18)25)19(29-33-11)20(31)27-21-26-10-30(28-21)8-12-2-3-13(22)6-16(12)23/h2-7,10H,8-9H2,1H3,(H,27,28,31)
InChIKeyDKZPEULPGSMASC-UHFFFAOYSA-N
XLogP5.04
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.29
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484316
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19483872
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-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453287
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492805
N-(3,4-dichlorophenyl)-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19483868
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-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443446
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-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444844
4-[(2,4-difluorophenoxy)methyl]-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19483878

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 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) is N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)c1COc1ccc(F)cc1F.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is DKZPEULPGSMASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N5O3/c1-11-15(9-32-18-5-4-14(24)7-17(18)25)19(29-33-11)20(31)27-21-26-10-30(28-21)8-12-2-3-13(22)6-16(12)23/h2-7,10H,8-9H2,1H3,(H,27,28,31).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 494.29 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19484028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).