3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C20H16F3N5O — CID 59214167

IUPAC3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccc4nc[nH]c4c3)no2)ccc1N1CCCC1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-9-13(4-6-17(14)28-7-1-2-8-28)19-26-18(27-29-19)12-3-5-15-16(10-12)25-11-24-15/h3-6,9-11H,1-2,7-8H2,(H,24,25)
InChIKeyRHHDSXCTSNUGOQ-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.90
Rot. Bonds3

About 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 59214167) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID59214167
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccc4nc[nH]c4c3)no2)ccc1N1CCCC1
InChIInChI=1S/C20H16F3N5O/c21-20(22,23)14-9-13(4-6-17(14)28-7-1-2-8-28)19-26-18(27-29-19)12-3-5-15-16(10-12)25-11-24-15/h3-6,9-11H,1-2,7-8H2,(H,24,25)
InChIKeyRHHDSXCTSNUGOQ-UHFFFAOYSA-N
XLogP4.90
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform
CID 162079065
3-(3H-benzimidazol-5-yl)-5-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59214344
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
CID 46829675
3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 58404482
3-(3H-benzimidazol-5-yl)-5-(1-methylazepan-2-yl)-1,2,4-oxadiazole
CID 72847122
5-(3H-benzimidazol-5-yl)-3-(1-tert-butylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 175923429
5-(3H-benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole
CID 94069320
3-(3H-benzimidazol-5-yl)-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 122180505
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
CID 162340598
3-(3H-benzimidazol-5-yl)-5-(1-methylcyclopropyl)-1,2,4-oxadiazole
CID 166213858
3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 123289838
cis-(1R,3S)-3-[4-[3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 58404546

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 59214167) is 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cc(-c2nc(-c3ccc4nc[nH]c4c3)no2)ccc1N1CCCC1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is RHHDSXCTSNUGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c21-20(22,23)14-9-13(4-6-17(14)28-7-1-2-8-28)19-26-18(27-29-19)12-3-5-15-16(10-12)25-11-24-15/h3-6,9-11H,1-2,7-8H2,(H,24,25).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 399.38 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59214167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).