[2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone

C29H33FN3O2+ — CID 71566319

IUPAC[2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC([N+]3(C)CCCC3)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H33FN3O2/c1-21-19-23(29(34)32-15-13-25(14-16-32)33(2)17-3-4-18-33)20-28(31-21)22-5-9-26(10-6-22)35-27-11-7-24(30)8-12-27/h5-12,19-20,25H,3-4,13-18H2,1-2H3/q+1
InChIKeyCGOSPBRFEXUIFP-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.83
Rot. Bonds5

About [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone

[2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone (PubChem CID 71566319) has the molecular formula C29H33FN3O2+ and a molecular weight of 474.60 g/mol. Its IUPAC name is [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone
PubChem CID71566319
Molecular FormulaC29H33FN3O2+
Molecular Weight474.60 g/mol
Exact Mass474.26
IUPAC Name[2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC([N+]3(C)CCCC3)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C29H33FN3O2/c1-21-19-23(29(34)32-15-13-25(14-16-32)33(2)17-3-4-18-33)20-28(31-21)22-5-9-26(10-6-22)35-27-11-7-24(30)8-12-27/h5-12,19-20,25H,3-4,13-18H2,1-2H3/q+1
InChIKeyCGOSPBRFEXUIFP-UHFFFAOYSA-N
XLogP5.83
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone (CID 71566319) is [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC([N+]3(C)CCCC3)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone?
The InChIKey is CGOSPBRFEXUIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN3O2/c1-21-19-23(29(34)32-15-13-25(14-16-32)33(2)17-3-4-18-33)20-28(31-21)22-5-9-26(10-6-22)35-27-11-7-24(30)8-12-27/h5-12,19-20,25H,3-4,13-18H2,1-2H3/q+1.
What are the key properties of [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone?
[2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone has a molecular weight of 474.60 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenoxy)phenyl]-6-methyl-4-pyridinyl]-[4-(1-methylpyrrolidin-1-ium-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 71566319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).