(4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone

C24H25FN3O2+ — CID 71566018

IUPAC(4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
SMILESC[N+]1(C)CCN(C(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C24H25FN3O2/c1-28(2)16-14-27(15-17-28)24(29)23-5-3-4-22(26-23)18-6-10-20(11-7-18)30-21-12-8-19(25)9-13-21/h3-13H,14-17H2,1-2H3/q+1
InChIKeyKVDOJWOJSJOXEX-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.21
Rot. Bonds4

About (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone

(4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone (PubChem CID 71566018) has the molecular formula C24H25FN3O2+ and a molecular weight of 406.48 g/mol. Its IUPAC name is (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
PubChem CID71566018
Molecular FormulaC24H25FN3O2+
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone
SMILESC[N+]1(C)CCN(C(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1
InChIInChI=1S/C24H25FN3O2/c1-28(2)16-14-27(15-17-28)24(29)23-5-3-4-22(26-23)18-6-10-20(11-7-18)30-21-12-8-19(25)9-13-21/h3-13H,14-17H2,1-2H3/q+1
InChIKeyKVDOJWOJSJOXEX-UHFFFAOYSA-N
XLogP4.21
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
The IUPAC name of (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone (CID 71566018) is (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone is C[N+]1(C)CCN(C(=O)c2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1.
What is the InChIKey of (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
The InChIKey is KVDOJWOJSJOXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN3O2/c1-28(2)16-14-27(15-17-28)24(29)23-5-3-4-22(26-23)18-6-10-20(11-7-18)30-21-12-8-19(25)9-13-21/h3-13H,14-17H2,1-2H3/q+1.
What are the key properties of (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone?
(4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone has a molecular weight of 406.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylpiperazin-4-ium-1-yl)-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 71566018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).