3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C20H25F3N4O3 — CID 154889937

IUPAC3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCc1nc2ccccc2n1C(CC)c1nc(C(C)(C)C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-6-13(16-20-17(21-23-16)18(3,4)5)22-14-11-9-8-10-12(14)19-15(22)7-2;3-2(4,5)1(6)7/h8-11,13H,6-7H2,1-5H3;(H,6,7)
InChIKeyNIMWKPXZDFVPRR-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.91
Rot. Bonds4

About 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154889937) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154889937
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCCc1nc2ccccc2n1C(CC)c1nc(C(C)(C)C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-6-13(16-20-17(21-23-16)18(3,4)5)22-14-11-9-8-10-12(14)19-15(22)7-2;3-2(4,5)1(6)7/h8-11,13H,6-7H2,1-5H3;(H,6,7)
InChIKeyNIMWKPXZDFVPRR-UHFFFAOYSA-N
XLogP4.91
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-tert-butyl-5-[(1S)-1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole
CID 28697224
(2S)-2-(2-ethylbenzimidazol-1-yl)propanamide
CID 94671511
2-(2-ethylbenzimidazol-1-yl)-2-phenylethanamine
CID 63105228
3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid
CID 79753743
methyl 3-(2-ethylbenzimidazol-1-yl)butanoate
CID 63106169
2-ethyl-1-[(1R)-1-phenylethyl]benzimidazole
CID 962439
2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
CID 646477
ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
CID 83038109
2-(2-ethylbenzimidazol-1-yl)-2-(2-fluorophenyl)ethanamine
CID 63105995
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346826
3-(2-ethylbenzimidazol-1-yl)-2-methylbutanehydrazide
CID 79405139
1-but-3-en-2-yl-2-ethylbenzimidazole
CID 116622499

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154889937) is 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is CCc1nc2ccccc2n1C(CC)c1nc(C(C)(C)C)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is NIMWKPXZDFVPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.C2HF3O2/c1-6-13(16-20-17(21-23-16)18(3,4)5)22-14-11-9-8-10-12(14)19-15(22)7-2;3-2(4,5)1(6)7/h8-11,13H,6-7H2,1-5H3;(H,6,7).
What are the key properties of 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-(2-ethylbenzimidazol-1-yl)propyl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).