[3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea

C15H12F6N6O2 — CID 87628055

IUPAC[3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea
SMILESN#Cc1ccc(N(Cc2noc(CNC(N)=O)n2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C15H12F6N6O2/c16-14(17,18)7-27(6-11-25-12(29-26-11)5-24-13(23)28)9-2-1-8(4-22)10(3-9)15(19,20)21/h1-3H,5-7H2,(H3,23,24,28)
InChIKeyVQAHGNVAUHNWEB-UHFFFAOYSA-N
MW422.29 g/mol
LogP2.70
Rot. Bonds6

About [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea

[3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea (PubChem CID 87628055) has the molecular formula C15H12F6N6O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea.

Molecular Properties

Compound Name[3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea
PubChem CID87628055
Molecular FormulaC15H12F6N6O2
Molecular Weight422.29 g/mol
Exact Mass422.09
IUPAC Name[3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea
SMILESN#Cc1ccc(N(Cc2noc(CNC(N)=O)n2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C15H12F6N6O2/c16-14(17,18)7-27(6-11-25-12(29-26-11)5-24-13(23)28)9-2-1-8(4-22)10(3-9)15(19,20)21/h1-3H,5-7H2,(H3,23,24,28)
InChIKeyVQAHGNVAUHNWEB-UHFFFAOYSA-N
XLogP2.70
TPSA121.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627033
4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12000705
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87628080
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87628456
4-[2H-tetrazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632252
4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 89169407
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
4-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 86632212
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-3-carbonitrile
CID 12001689
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide
CID 143366948
4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001505

Frequently Asked Questions

What is the IUPAC name of [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea?
The IUPAC name of [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea (CID 87628055) is [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea.
What is the SMILES notation for [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea?
The canonical SMILES for [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea is N#Cc1ccc(N(Cc2noc(CNC(N)=O)n2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea?
The InChIKey is VQAHGNVAUHNWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N6O2/c16-14(17,18)7-27(6-11-25-12(29-26-11)5-24-13(23)28)9-2-1-8(4-22)10(3-9)15(19,20)21/h1-3H,5-7H2,(H3,23,24,28).
What are the key properties of [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea?
[3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea has a molecular weight of 422.29 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea is sourced from PubChem (CID 87628055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).