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6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine

C22H22BrF3N6O2 — CID 155729865

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine
SMILESCN1CCCCC1.O=c1[nH]c2cc(Br)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C16H9BrF3N5O2.C6H13N/c17-9-3-11-12(4-10(9)18)25(16(26)22-11)6-8-2-1-7(5-21-8)14-23-24-15(27-14)13(19)20;1-7-5-3-2-4-6-7/h1-5,13H,6H2,(H,22,26);2-6H2,1H3
InChIKeyQFJFFBUFQHLMMO-UHFFFAOYSA-N
MW539.36 g/mol
LogP4.76
Rot. Bonds4

About 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine

6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine (PubChem CID 155729865) has the molecular formula C22H22BrF3N6O2 and a molecular weight of 539.36 g/mol. Its IUPAC name is 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine.

Molecular Properties

Compound Name6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine
PubChem CID155729865
Molecular FormulaC22H22BrF3N6O2
Molecular Weight539.36 g/mol
Exact Mass538.09
IUPAC Name6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine
SMILESCN1CCCCC1.O=c1[nH]c2cc(Br)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1
InChIInChI=1S/C16H9BrF3N5O2.C6H13N/c17-9-3-11-12(4-10(9)18)25(16(26)22-11)6-8-2-1-7(5-21-8)14-23-24-15(27-14)13(19)20;1-7-5-3-2-4-6-7/h1-5,13H,6H2,(H,22,26);2-6H2,1H3
InChIKeyQFJFFBUFQHLMMO-UHFFFAOYSA-N
XLogP4.76
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine?
The IUPAC name of 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine (CID 155729865) is 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine.
What is the SMILES notation for 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine?
The canonical SMILES for 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine is CN1CCCCC1.O=c1[nH]c2cc(Br)c(F)cc2n1Cc1ccc(-c2nnc(C(F)F)o2)cn1.
What is the InChIKey of 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine?
The InChIKey is QFJFFBUFQHLMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N5O2.C6H13N/c17-9-3-11-12(4-10(9)18)25(16(26)22-11)6-8-2-1-7(5-21-8)14-23-24-15(27-14)13(19)20;1-7-5-3-2-4-6-7/h1-5,13H,6H2,(H,22,26);2-6H2,1H3.
What are the key properties of 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine?
6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine has a molecular weight of 539.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-1H-benzimidazol-2-one;1-methylpiperidine is sourced from PubChem (CID 155729865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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