2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid

C15H15F3N4O3 — CID 172967774

IUPAC2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14N4O.C2HF3O2/c14-8-9-1-2-12-11(7-9)16-13(18)17(12)10-3-5-15-6-4-10;3-2(4,5)1(6)7/h1-2,7,10,15H,3-6H2,(H,16,18);(H,6,7)
InChIKeyQWIIQNMKEXMOEM-UHFFFAOYSA-N
MW356.30 g/mol
LogP1.76
Rot. Bonds1

About 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid

2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 172967774) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID172967774
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14N4O.C2HF3O2/c14-8-9-1-2-12-11(7-9)16-13(18)17(12)10-3-5-15-6-4-10;3-2(4,5)1(6)7/h1-2,7,10,15H,3-6H2,(H,16,18);(H,6,7)
InChIKeyQWIIQNMKEXMOEM-UHFFFAOYSA-N
XLogP1.76
TPSA110.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 172967774) is 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2c(c1)[nH]c(=O)n2C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QWIIQNMKEXMOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O.C2HF3O2/c14-8-9-1-2-12-11(7-9)16-13(18)17(12)10-3-5-15-6-4-10;3-2(4,5)1(6)7/h1-2,7,10,15H,3-6H2,(H,16,18);(H,6,7).
What are the key properties of 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid?
2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 356.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172967774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).