3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C13H6Cl2F4N4O — CID 139532712

IUPAC3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cnc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2F4N4O/c14-9-10(15)23(5-20-9)4-7-2-1-6(3-8(7)16)11-21-12(24-22-11)13(17,18)19/h1-3,5H,4H2
InChIKeyZGPKDJZCNRKDGZ-UHFFFAOYSA-N
MW381.12 g/mol
LogP4.45
Rot. Bonds3

About 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 139532712) has the molecular formula C13H6Cl2F4N4O and a molecular weight of 381.12 g/mol. Its IUPAC name is 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID139532712
Molecular FormulaC13H6Cl2F4N4O
Molecular Weight381.12 g/mol
Exact Mass379.99
IUPAC Name3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cnc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2F4N4O/c14-9-10(15)23(5-20-9)4-7-2-1-6(3-8(7)16)11-21-12(24-22-11)13(17,18)19/h1-3,5H,4H2
InChIKeyZGPKDJZCNRKDGZ-UHFFFAOYSA-N
XLogP4.45
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-bromoimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532704
3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532683
3-[4-(benzimidazol-1-ylmethyl)-3-chlorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532718
3-[3-chloro-4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532626
3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 155193222
3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532593
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
CID 137366797
[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride
CID 175801188
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 129270584
2-[[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 129196219
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240
2-(2,6-dichlorophenoxy)-1-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155708494

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 139532712) is 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Fc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cnc(Cl)c1Cl.
What is the InChIKey of 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is ZGPKDJZCNRKDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F4N4O/c14-9-10(15)23(5-20-9)4-7-2-1-6(3-8(7)16)11-21-12(24-22-11)13(17,18)19/h1-3,5H,4H2.
What are the key properties of 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 381.12 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139532712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).