3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one

C25H32FN3O2+2 — CID 21299479

IUPAC3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one
SMILESCC1([N+]2(C)C(=O)Nc3ccccc32)CC[N+](C)(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN3O2/c1-25(29(3)22-8-5-4-7-21(22)27-24(29)31)14-17-28(2,18-15-25)16-6-9-23(30)19-10-12-20(26)13-11-19/h4-5,7-8,10-13H,6,9,14-18H2,1-3H3/q+1/p+1
InChIKeyXPYLUZDIDYTTLL-UHFFFAOYSA-O
MW425.55 g/mol
LogP4.97
Rot. Bonds6

About 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one

3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one (PubChem CID 21299479) has the molecular formula C25H32FN3O2+2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one
PubChem CID21299479
Molecular FormulaC25H32FN3O2+2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one
SMILESCC1([N+]2(C)C(=O)Nc3ccccc32)CC[N+](C)(CCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN3O2/c1-25(29(3)22-8-5-4-7-21(22)27-24(29)31)14-17-28(2,18-15-25)16-6-9-23(30)19-10-12-20(26)13-11-19/h4-5,7-8,10-13H,6,9,14-18H2,1-3H3/q+1/p+1
InChIKeyXPYLUZDIDYTTLL-UHFFFAOYSA-O
XLogP4.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-[4-hydroxy-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]butan-1-one
CID 21299445
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CID 68637188
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
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4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 55162900
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fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione
CID 158005228
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one
CID 24727831
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
ethyl-[6-(4-fluorophenyl)-6-oxohexyl]-methyl-phenylazanium
CID 19921889
4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43793961
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one?
The IUPAC name of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one (CID 21299479) is 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one.
What is the SMILES notation for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one?
The canonical SMILES for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one is CC1([N+]2(C)C(=O)Nc3ccccc32)CC[N+](C)(CCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one?
The InChIKey is XPYLUZDIDYTTLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31FN3O2/c1-25(29(3)22-8-5-4-7-21(22)27-24(29)31)14-17-28(2,18-15-25)16-6-9-23(30)19-10-12-20(26)13-11-19/h4-5,7-8,10-13H,6,9,14-18H2,1-3H3/q+1/p+1.
What are the key properties of 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one?
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one has a molecular weight of 425.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1,4-dimethylpiperidin-1-ium-4-yl]-3-methyl-1H-benzimidazol-3-ium-2-one is sourced from PubChem (CID 21299479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).