3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile

C19H21F3N4O3 — CID 91226179

IUPAC3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile
SMILESN#CC1(N2CCC(n3c(=O)[nH]c4ccc(OC(F)(F)F)cc43)CC2)CCCOC1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)29-14-2-3-15-16(10-14)26(17(27)24-15)13-4-7-25(8-5-13)18(11-23)6-1-9-28-12-18/h2-3,10,13H,1,4-9,12H2,(H,24,27)
InChIKeyZPSWICZDOXOQAF-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.94
Rot. Bonds3

About 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile

3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile (PubChem CID 91226179) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile
PubChem CID91226179
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile
SMILESN#CC1(N2CCC(n3c(=O)[nH]c4ccc(OC(F)(F)F)cc43)CC2)CCCOC1
InChIInChI=1S/C19H21F3N4O3/c20-19(21,22)29-14-2-3-15-16(10-14)26(17(27)24-15)13-4-7-25(8-5-13)18(11-23)6-1-9-28-12-18/h2-3,10,13H,1,4-9,12H2,(H,24,27)
InChIKeyZPSWICZDOXOQAF-UHFFFAOYSA-N
XLogP2.94
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile?
The IUPAC name of 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile (CID 91226179) is 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile?
The canonical SMILES for 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile is N#CC1(N2CCC(n3c(=O)[nH]c4ccc(OC(F)(F)F)cc43)CC2)CCCOC1.
What is the InChIKey of 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile?
The InChIKey is ZPSWICZDOXOQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c20-19(21,22)29-14-2-3-15-16(10-14)26(17(27)24-15)13-4-7-25(8-5-13)18(11-23)6-1-9-28-12-18/h2-3,10,13H,1,4-9,12H2,(H,24,27).
What are the key properties of 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile?
3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile has a molecular weight of 410.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile is sourced from PubChem (CID 91226179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).