2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine

C26H22F5N3O2S — CID 118586279

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C26H22F5N3O2S/c1-33(18-11-12-22(35-2)23(13-18)36-3)24-14-32-25(37-15-19-20(27)5-4-6-21(19)28)34(24)17-9-7-16(8-10-17)26(29,30)31/h4-14H,15H2,1-3H3
InChIKeyYTYJFQFVEOIIKC-UHFFFAOYSA-N
MW535.54 g/mol
LogP7.25
Rot. Bonds8

About 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine

2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine (PubChem CID 118586279) has the molecular formula C26H22F5N3O2S and a molecular weight of 535.54 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine
PubChem CID118586279
Molecular FormulaC26H22F5N3O2S
Molecular Weight535.54 g/mol
Exact Mass535.14
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C26H22F5N3O2S/c1-33(18-11-12-22(35-2)23(13-18)36-3)24-14-32-25(37-15-19-20(27)5-4-6-21(19)28)34(24)17-9-7-16(8-10-17)26(29,30)31/h4-14H,15H2,1-3H3
InChIKeyYTYJFQFVEOIIKC-UHFFFAOYSA-N
XLogP7.25
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine (CID 118586279) is 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine is COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine?
The InChIKey is YTYJFQFVEOIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O2S/c1-33(18-11-12-22(35-2)23(13-18)36-3)24-14-32-25(37-15-19-20(27)5-4-6-21(19)28)34(24)17-9-7-16(8-10-17)26(29,30)31/h4-14H,15H2,1-3H3.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine?
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine has a molecular weight of 535.54 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]imidazol-4-amine is sourced from PubChem (CID 118586279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).