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

C22H20F3N5O — CID 46829674

IUPAC3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O/c1-13-4-2-3-9-30(13)19-8-6-15(10-16(19)22(23,24)25)21-28-20(29-31-21)14-5-7-17-18(11-14)27-12-26-17/h5-8,10-13H,2-4,9H2,1H3,(H,26,27)
InChIKeyYODWJRXSALLNEY-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.68
Rot. Bonds3

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

3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 46829674) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID46829674
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O/c1-13-4-2-3-9-30(13)19-8-6-15(10-16(19)22(23,24)25)21-28-20(29-31-21)14-5-7-17-18(11-14)27-12-26-17/h5-8,10-13H,2-4,9H2,1H3,(H,26,27)
InChIKeyYODWJRXSALLNEY-UHFFFAOYSA-N
XLogP5.68
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 46829674) is 3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CC1CCCCN1c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C(F)(F)F.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is YODWJRXSALLNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-13-4-2-3-9-30(13)19-8-6-15(10-16(19)22(23,24)25)21-28-20(29-31-21)14-5-7-17-18(11-14)27-12-26-17/h5-8,10-13H,2-4,9H2,1H3,(H,26,27).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(3H-benzimidazol-5-yl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 427.43 g/mol, XLogP of 5.68, 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-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46829674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).