1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile

C21H16F3N3O — CID 162222037

IUPAC1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cc2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)o2)CC1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)16-7-5-14(6-8-16)11-15-3-1-2-4-17(15)19-27-26-18(28-19)12-20(13-25)9-10-20/h1-8H,9-12H2
InChIKeyMERUYQIGHHSTES-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.19
Rot. Bonds5

About 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile

1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 162222037) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile
PubChem CID162222037
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(Cc2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)o2)CC1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)16-7-5-14(6-8-16)11-15-3-1-2-4-17(15)19-27-26-18(28-19)12-20(13-25)9-10-20/h1-8H,9-12H2
InChIKeyMERUYQIGHHSTES-UHFFFAOYSA-N
XLogP5.19
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanyl-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 158060427
2-(2H-tetrazol-5-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 159208461
2-bromo-1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol
CID 159941360
2-methyl-2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid
CID 157080042
5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
tert-butyl N-methyl-N-[[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamate;methane;N-methyl-1-[1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methanamine
CID 157355698
5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2,3-dihydro-1H-tetrazole
CID 158213423
2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 155211862
1-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 18412167
4-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
CID 158071686
2-methyloxolane-2-carboxylic acid;2-(2-methyloxolan-2-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole;2-methyl-N'-[2-[[4-(trifluoromethyl)phenyl]methyl]benzoyl]oxolane-2-carbohydrazide;2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide
CID 159294791
2-hydroxypropanoic acid;N'-(2-hydroxypropanoyl)-2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide;2-[[4-(trifluoromethyl)phenyl]methyl]benzohydrazide;1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethanol
CID 159815312

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile (CID 162222037) is 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile is N#CC1(Cc2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)o2)CC1.
What is the InChIKey of 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile?
The InChIKey is MERUYQIGHHSTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c22-21(23,24)16-7-5-14(6-8-16)11-15-3-1-2-4-17(15)19-27-26-18(28-19)12-20(13-25)9-10-20/h1-8H,9-12H2.
What are the key properties of 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile?
1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 383.37 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 162222037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).