5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide

C22H16F2N4O3 — CID 68684930

IUPAC5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)cc1
InChIInChI=1S/C22H16F2N4O3/c1-13-2-7-16(8-3-13)30-17-9-4-14(5-10-17)25-20(29)21-27-28-22(31-21)26-15-6-11-18(23)19(24)12-15/h2-12H,1H3,(H,25,29)(H,26,28)
InChIKeyMKLBUGKVFIMIBG-UHFFFAOYSA-N
MW422.39 g/mol
LogP5.44
Rot. Bonds6

About 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide

5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 68684930) has the molecular formula C22H16F2N4O3 and a molecular weight of 422.39 g/mol. Its IUPAC name is 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID68684930
Molecular FormulaC22H16F2N4O3
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Name5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1ccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)cc1
InChIInChI=1S/C22H16F2N4O3/c1-13-2-7-16(8-3-13)30-17-9-4-14(5-10-17)25-20(29)21-27-28-22(31-21)26-15-6-11-18(23)19(24)12-15/h2-12H,1H3,(H,25,29)(H,26,28)
InChIKeyMKLBUGKVFIMIBG-UHFFFAOYSA-N
XLogP5.44
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-(4-Methoxyphenylamino)-1,3,4-oxadiazol-2-yl)methyl)-5,6-diphenyl-1,2,4-triazin-3(2H)-one (3c)
CID 122198619
2-(4-Fluorophenyl)amino-5-(1-(4-methylphenoxy)propyl)-1,3,4-oxadiazole (3t)
CID 86766163
4-[4-[[5-(4-Fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 23624315
cis-4-{4-[({5-[(3,4-Difluorophenyl)amino]-1,3,4-oxadiazol-2-yl}carbonyl)amino]-phenoxy}cyclohexanecarboxylic acid
CID 23653376
cis-4-(3-Fluoro-4-{[5-(2,4,5-trifluoro-phenylamino)-[1,3,4]oxadiazole-2-carbonyl]-amino}-phenoxy)-cyclohexanecarboxylic acid
CID 23728888
trans-4-{4-[({5-[(2,4,5-Trifluorophenyl)amino]-1,3,4-oxadiazol-2-yl}carbonyl)amino]-phenoxy}cyclohexanecarboxylic acid
CID 59464136
2-(4-Fluorophenyl)amino-5-(1-(4-methylphenoxy)ethyl)-1,3,4-oxadiazole (3j)
CID 86766153
4-[2-Fluoro-4-[[5-(2,4,5-trifluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]cyclohexane-1-carboxylic acid
CID 76311188
3-[4-[[5-(3,4-Difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenoxy]benzoic acid
CID 76332913
Acetamide, N-(4-((5-((4-methylphenyl)amino)-1,3,4-oxadiazol-2-yl)methoxy)phenyl)-
CID 3073651
1,3,4-Oxadiazol-2-amine, 5-(((1,1'-biphenyl)-4-yloxy)methyl)-N-(2-methylphenyl)-
CID 3079556
1,3,4-Oxadiazol-2-amine, 5-(((1,1'-biphenyl)-4-yloxy)methyl)-N-(3-methylphenyl)-
CID 3079557

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 68684930) is 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is Cc1ccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)cc1.
What is the InChIKey of 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is MKLBUGKVFIMIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O3/c1-13-2-7-16(8-3-13)30-17-9-4-14(5-10-17)25-20(29)21-27-28-22(31-21)26-15-6-11-18(23)19(24)12-15/h2-12H,1H3,(H,25,29)(H,26,28).
What are the key properties of 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide?
5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 422.39 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluoroanilino)-N-[4-(4-methylphenoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 68684930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).