4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C21H10F12N4O — CID 12000705

IUPAC4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H10F12N4O/c22-18(23,24)9-37(14-2-1-10(7-34)15(6-14)21(31,32)33)8-16-35-17(36-38-16)11-3-12(19(25,26)27)5-13(4-11)20(28,29)30/h1-6H,8-9H2
InChIKeyKAISIYLYALPNDS-UHFFFAOYSA-N
MW562.31 g/mol
LogP7.23
Rot. Bonds5

About 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 12000705) has the molecular formula C21H10F12N4O and a molecular weight of 562.31 g/mol. Its IUPAC name is 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID12000705
Molecular FormulaC21H10F12N4O
Molecular Weight562.31 g/mol
Exact Mass562.07
IUPAC Name4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H10F12N4O/c22-18(23,24)9-37(14-2-1-10(7-34)15(6-14)21(31,32)33)8-16-35-17(36-38-16)11-3-12(19(25,26)27)5-13(4-11)20(28,29)30/h1-6H,8-9H2
InChIKeyKAISIYLYALPNDS-UHFFFAOYSA-N
XLogP7.23
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.31
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87628456
4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627033
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
[3-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,2,4-oxadiazol-5-yl]methylurea
CID 87628055
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
4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 143366990
4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 89169407
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-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-[2H-tetrazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632252
4-[(2,3-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001412

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 12000705) is 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(Cc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KAISIYLYALPNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F12N4O/c22-18(23,24)9-37(14-2-1-10(7-34)15(6-14)21(31,32)33)8-16-35-17(36-38-16)11-3-12(19(25,26)27)5-13(4-11)20(28,29)30/h1-6H,8-9H2.
What are the key properties of 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 562.31 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 12000705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).