[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium

C27H25Cl2F3N3O+ — CID 87361665

IUPAC[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C27H25Cl2F3N3O/c1-35(2,3)16-18-7-9-19(10-8-18)20-11-13-22(14-12-20)36-17-21-15-25(27(30,31)32)33-34(21)26-23(28)5-4-6-24(26)29/h4-15H,16-17H2,1-3H3/q+1
InChIKeyOFQXOEONKHXEJA-UHFFFAOYSA-N
MW535.42 g/mol
LogP7.65
Rot. Bonds7

About [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium

[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium (PubChem CID 87361665) has the molecular formula C27H25Cl2F3N3O+ and a molecular weight of 535.42 g/mol. Its IUPAC name is [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium
PubChem CID87361665
Molecular FormulaC27H25Cl2F3N3O+
Molecular Weight535.42 g/mol
Exact Mass534.13
IUPAC Name[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C27H25Cl2F3N3O/c1-35(2,3)16-18-7-9-19(10-8-18)20-11-13-22(14-12-20)36-17-21-15-25(27(30,31)32)33-34(21)26-23(28)5-4-6-24(26)29/h4-15H,16-17H2,1-3H3/q+1
InChIKeyOFQXOEONKHXEJA-UHFFFAOYSA-N
XLogP7.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.42
LogP ≤ 57.65
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-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium (CID 87361665) is [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium is C[N+](C)(C)Cc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium?
The InChIKey is OFQXOEONKHXEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N3O/c1-35(2,3)16-18-7-9-19(10-8-18)20-11-13-22(14-12-20)36-17-21-15-25(27(30,31)32)33-34(21)26-23(28)5-4-6-24(26)29/h4-15H,16-17H2,1-3H3/q+1.
What are the key properties of [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium?
[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium has a molecular weight of 535.42 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 87361665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).