[4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium

C28H27FN3O2+ — CID 71566411

IUPAC[4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(CNC(=O)c2ccnc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)cc1
InChIInChI=1S/C28H26FN3O2/c1-32(2,3)24-10-4-20(5-11-24)19-31-28(33)22-16-17-30-27(18-22)21-6-12-25(13-7-21)34-26-14-8-23(29)9-15-26/h4-18H,19H2,1-3H3/p+1
InChIKeySSAJIKHCFIYYJG-UHFFFAOYSA-O
MW456.54 g/mol
LogP5.81
Rot. Bonds7

About [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium

[4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium (PubChem CID 71566411) has the molecular formula C28H27FN3O2+ and a molecular weight of 456.54 g/mol. Its IUPAC name is [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium
PubChem CID71566411
Molecular FormulaC28H27FN3O2+
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name[4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(CNC(=O)c2ccnc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)cc1
InChIInChI=1S/C28H26FN3O2/c1-32(2,3)24-10-4-20(5-11-24)19-31-28(33)22-16-17-30-27(18-22)21-6-12-25(13-7-21)34-26-14-8-23(29)9-15-26/h4-18H,19H2,1-3H3/p+1
InChIKeySSAJIKHCFIYYJG-UHFFFAOYSA-O
XLogP5.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxamide
CID 109170550
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 60525782
4-(4-fluorophenoxy)-N-(pyridin-4-ylmethyl)benzamide
CID 24517908
3-[6-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 53119908
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 71919015
N-[(4-fluorophenyl)methyl]-4-pyrimidin-2-yloxybenzamide
CID 70703225
N-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)pyrimidin-5-yl]benzamide
CID 53116852
N-[(4-ethoxyphenyl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 71825312
4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 53119825
2-N-(2,4-difluorophenyl)-4-N-[(4-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109086914
4-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085281
1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]propan-2-one
CID 58272944

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium (CID 71566411) is [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium is C[N+](C)(C)c1ccc(CNC(=O)c2ccnc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)cc1.
What is the InChIKey of [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The InChIKey is SSAJIKHCFIYYJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26FN3O2/c1-32(2,3)24-10-4-20(5-11-24)19-31-28(33)22-16-17-30-27(18-22)21-6-12-25(13-7-21)34-26-14-8-23(29)9-15-26/h4-18H,19H2,1-3H3/p+1.
What are the key properties of [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium?
[4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium has a molecular weight of 456.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium is sourced from PubChem (CID 71566411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).