3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

C16H16F3N5O — CID 139002569

IUPAC3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)CN1CCC(c2nc(Cn3cnc4ccccc43)no2)C1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)9-23-6-5-11(7-23)15-21-14(22-25-15)8-24-10-20-12-3-1-2-4-13(12)24/h1-4,10-11H,5-9H2
InChIKeyMAGDACCCFWBAEU-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.82
Rot. Bonds4

About 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 139002569) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID139002569
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESFC(F)(F)CN1CCC(c2nc(Cn3cnc4ccccc43)no2)C1
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)9-23-6-5-11(7-23)15-21-14(22-25-15)8-24-10-20-12-3-1-2-4-13(12)24/h1-4,10-11H,5-9H2
InChIKeyMAGDACCCFWBAEU-UHFFFAOYSA-N
XLogP2.82
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzimidazol-1-ylmethyl)-5-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,4-oxadiazole
CID 100675712
[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 114218088
3-(1H-pyrrolo[3,2-c]pyridin-4-yl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 139002607
3-methyl-5-[1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 128970661
3-(benzimidazol-1-ylmethyl)-5-[1-(2-methoxyethyl)cyclopropyl]-1,2,4-oxadiazole
CID 139004051
1-[[4-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]phenyl]methyl]benzimidazole
CID 25031243
3-[(2-ethylbenzimidazol-1-yl)methyl]-5-[(1R,2S)-2-methylcyclopropyl]-1,2,4-oxadiazole
CID 100695399
3-[(2-ethylbenzimidazol-1-yl)methyl]-5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole
CID 100695418
3-pyridin-3-yl-5-[(3R)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 92576526
7-bromo-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
CID 78961073
3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
CID 95066034
[4-[[3-(benzimidazol-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothian-4-yl]methanamine
CID 167851497

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 139002569) is 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is FC(F)(F)CN1CCC(c2nc(Cn3cnc4ccccc43)no2)C1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is MAGDACCCFWBAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)9-23-6-5-11(7-23)15-21-14(22-25-15)8-24-10-20-12-3-1-2-4-13(12)24/h1-4,10-11H,5-9H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 351.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 139002569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).