5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one

C13H13BrF3N3O — CID 59850200

IUPAC5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)c(Br)cc2n1C1CCNCC1
InChIInChI=1S/C13H13BrF3N3O/c14-9-6-11-10(5-8(9)13(15,16)17)19-12(21)20(11)7-1-3-18-4-2-7/h5-7,18H,1-4H2,(H,19,21)
InChIKeyHOQALBISMIJRQL-UHFFFAOYSA-N
MW364.17 g/mol
LogP3.04
Rot. Bonds1

About 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one

5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 59850200) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID59850200
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)c(Br)cc2n1C1CCNCC1
InChIInChI=1S/C13H13BrF3N3O/c14-9-6-11-10(5-8(9)13(15,16)17)19-12(21)20(11)7-1-3-18-4-2-7/h5-7,18H,1-4H2,(H,19,21)
InChIKeyHOQALBISMIJRQL-UHFFFAOYSA-N
XLogP3.04
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 59850200) is 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(C(F)(F)F)c(Br)cc2n1C1CCNCC1.
What is the InChIKey of 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is HOQALBISMIJRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c14-9-6-11-10(5-8(9)13(15,16)17)19-12(21)20(11)7-1-3-18-4-2-7/h5-7,18H,1-4H2,(H,19,21).
What are the key properties of 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 364.17 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-piperidin-4-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 59850200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).