(4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone

C28H33FN3O2+ — CID 123459023

IUPAC(4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone
SMILESCc1cc(C(=O)N2CC[N+](C)(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3C(C)C)cc2)n1
InChIInChI=1S/C28H33FN3O2/c1-19(2)25-18-23(29)8-11-27(25)34-24-9-6-21(7-10-24)26-17-22(16-20(3)30-26)28(33)31-12-14-32(4,5)15-13-31/h6-11,16-19H,12-15H2,1-5H3/q+1
InChIKeyMAMLEXOHHDHYGD-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.64
Rot. Bonds5

About (4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone

(4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone (PubChem CID 123459023) has the molecular formula C28H33FN3O2+ and a molecular weight of 462.59 g/mol. Its IUPAC name is (4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone.

Molecular Properties

Compound Name(4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone
PubChem CID123459023
Molecular FormulaC28H33FN3O2+
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name(4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone
SMILESCc1cc(C(=O)N2CC[N+](C)(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3C(C)C)cc2)n1
InChIInChI=1S/C28H33FN3O2/c1-19(2)25-18-23(29)8-11-27(25)34-24-9-6-21(7-10-24)26-17-22(16-20(3)30-26)28(33)31-12-14-32(4,5)15-13-31/h6-11,16-19H,12-15H2,1-5H3/q+1
InChIKeyMAMLEXOHHDHYGD-UHFFFAOYSA-N
XLogP5.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.64
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

Orelabrutinib
CID 91667513
2-(4-Ethoxyphenyl)-4-[(4-methylpiperazin-1-yl)carbonyl]quinoline
CID 1540951
Ethyl 4-{[2-(4-ethoxyphenyl)quinolin-4-yl]carbonyl}piperazine-1-carboxylate
CID 3237815
Pyridine amide, 29
CID 44237004
[2-(4-Ethoxyphenyl)quinolin-4-yl](pyrrolidin-1-yl)methanone
CID 757764
(2-Methoxyquinolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 258251
6-[4-(4-Fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 9836230
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
6-[4-(4-Fluorophenoxy)phenyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 10340527
N,N-Diethyl-5-(spiro[chromene-2,4''-piperidine]-4-yl)picolinamide
CID 11211122
6-[4-(4-Fluorophenoxy)phenyl]-4-methoxypyridine-2-carboxamide
CID 11221428

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone?
The IUPAC name of (4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone (CID 123459023) is (4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone.
What is the SMILES notation for (4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone?
The canonical SMILES for (4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone is Cc1cc(C(=O)N2CC[N+](C)(C)CC2)cc(-c2ccc(Oc3ccc(F)cc3C(C)C)cc2)n1.
What is the InChIKey of (4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone?
The InChIKey is MAMLEXOHHDHYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN3O2/c1-19(2)25-18-23(29)8-11-27(25)34-24-9-6-21(7-10-24)26-17-22(16-20(3)30-26)28(33)31-12-14-32(4,5)15-13-31/h6-11,16-19H,12-15H2,1-5H3/q+1.
What are the key properties of (4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone?
(4,4-dimethylpiperazin-4-ium-1-yl)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone has a molecular weight of 462.59 g/mol, XLogP of 5.64, 5 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)-[2-[4-(4-fluoro-2-propan-2-ylphenoxy)phenyl]-6-methyl-4-pyridinyl]methanone is sourced from PubChem (CID 123459023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).