3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole

C22H20F3N5O — CID 167575853

IUPAC3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
SMILESCCc1cc(-c2noc(C3(C(F)(F)F)CC3)n2)cnc1-c1nc2cc(C)ccc2n1C
InChIInChI=1S/C22H20F3N5O/c1-4-13-10-14(18-28-20(31-29-18)21(7-8-21)22(23,24)25)11-26-17(13)19-27-15-9-12(2)5-6-16(15)30(19)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyFZFLPKACTWOODP-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.15
Rot. Bonds4

About 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole

3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole (PubChem CID 167575853) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
PubChem CID167575853
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
SMILESCCc1cc(-c2noc(C3(C(F)(F)F)CC3)n2)cnc1-c1nc2cc(C)ccc2n1C
InChIInChI=1S/C22H20F3N5O/c1-4-13-10-14(18-28-20(31-29-18)21(7-8-21)22(23,24)25)11-26-17(13)19-27-15-9-12(2)5-6-16(15)30(19)3/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyFZFLPKACTWOODP-UHFFFAOYSA-N
XLogP5.15
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole (CID 167575853) is 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole is CCc1cc(-c2noc(C3(C(F)(F)F)CC3)n2)cnc1-c1nc2cc(C)ccc2n1C.
What is the InChIKey of 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole?
The InChIKey is FZFLPKACTWOODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-4-13-10-14(18-28-20(31-29-18)21(7-8-21)22(23,24)25)11-26-17(13)19-27-15-9-12(2)5-6-16(15)30(19)3/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole?
3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole has a molecular weight of 427.43 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,5-dimethylbenzimidazol-2-yl)-5-ethyl-3-pyridinyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167575853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).