1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one

C21H19F3N6O2 — CID 155729617

IUPAC1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)(F)F)o3)cn2)c2ccccc2n1C1CCNCC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)19-28-27-18(32-19)13-5-6-14(26-11-13)12-29-16-3-1-2-4-17(16)30(20(29)31)15-7-9-25-10-8-15/h1-6,11,15,25H,7-10,12H2
InChIKeyGVNGDHCBASCDGL-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.24
Rot. Bonds4

About 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one

1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one (PubChem CID 155729617) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one
PubChem CID155729617
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)(F)F)o3)cn2)c2ccccc2n1C1CCNCC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)19-28-27-18(32-19)13-5-6-14(26-11-13)12-29-16-3-1-2-4-17(16)30(20(29)31)15-7-9-25-10-8-15/h1-6,11,15,25H,7-10,12H2
InChIKeyGVNGDHCBASCDGL-UHFFFAOYSA-N
XLogP3.24
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one?
The IUPAC name of 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one (CID 155729617) is 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one is O=c1n(Cc2ccc(-c3nnc(C(F)(F)F)o3)cn2)c2ccccc2n1C1CCNCC1.
What is the InChIKey of 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one?
The InChIKey is GVNGDHCBASCDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)19-28-27-18(32-19)13-5-6-14(26-11-13)12-29-16-3-1-2-4-17(16)30(20(29)31)15-7-9-25-10-8-15/h1-6,11,15,25H,7-10,12H2.
What are the key properties of 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one?
1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one has a molecular weight of 444.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-3-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 155729617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).