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

C27H27Cl2F3N3O+ — CID 159673073

IUPAC[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane
SMILESC.C[NH+](C)Cc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2F3N3O.CH4/c1-33(2)15-17-6-8-18(9-7-17)19-10-12-21(13-11-19)35-16-20-14-24(26(29,30)31)32-34(20)25-22(27)4-3-5-23(25)28;/h3-14H,15-16H2,1-2H3;1H4/p+1
InChIKeyMUFZOXZZEFOXGQ-UHFFFAOYSA-O
MW537.43 g/mol
LogP6.72
Rot. Bonds7

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

[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane (PubChem CID 159673073) has the molecular formula C27H27Cl2F3N3O+ and a molecular weight of 537.43 g/mol. Its IUPAC name is [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane.

Molecular Properties

Compound Name[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane
PubChem CID159673073
Molecular FormulaC27H27Cl2F3N3O+
Molecular Weight537.43 g/mol
Exact Mass536.15
IUPAC Name[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane
SMILESC.C[NH+](C)Cc1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2F3N3O.CH4/c1-33(2)15-17-6-8-18(9-7-17)19-10-12-21(13-11-19)35-16-20-14-24(26(29,30)31)32-34(20)25-22(27)4-3-5-23(25)28;/h3-14H,15-16H2,1-2H3;1H4/p+1
InChIKeyMUFZOXZZEFOXGQ-UHFFFAOYSA-O
XLogP6.72
TPSA31.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-dimethylazanium;methane?
The IUPAC name of [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane (CID 159673073) is [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane.
What is the SMILES notation for [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane?
The canonical SMILES for [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane is C.C[NH+](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-dimethylazanium;methane?
The InChIKey is MUFZOXZZEFOXGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22Cl2F3N3O.CH4/c1-33(2)15-17-6-8-18(9-7-17)19-10-12-21(13-11-19)35-16-20-14-24(26(29,30)31)32-34(20)25-22(27)4-3-5-23(25)28;/h3-14H,15-16H2,1-2H3;1H4/p+1.
What are the key properties of [4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane?
[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-dimethylazanium;methane has a molecular weight of 537.43 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 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-dimethylazanium;methane is sourced from PubChem (CID 159673073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).