2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine

C26H24F3N3O3S — CID 118576930

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine
SMILESCOc1cc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cccc2F)ccc1F
InChIInChI=1S/C26H24F3N3O3S/c1-31(16-9-11-22(33-2)24(12-16)35-4)25-14-30-26(36-15-18-19(27)6-5-7-20(18)28)32(25)17-8-10-21(29)23(13-17)34-3/h5-14H,15H2,1-4H3
InChIKeyCWJPFQTWSDPZOY-UHFFFAOYSA-N
MW515.56 g/mol
LogP6.38
Rot. Bonds9

About 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine

2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine (PubChem CID 118576930) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine
PubChem CID118576930
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine
SMILESCOc1cc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cccc2F)ccc1F
InChIInChI=1S/C26H24F3N3O3S/c1-31(16-9-11-22(33-2)24(12-16)35-4)25-14-30-26(36-15-18-19(27)6-5-7-20(18)28)32(25)17-8-10-21(29)23(13-17)34-3/h5-14H,15H2,1-4H3
InChIKeyCWJPFQTWSDPZOY-UHFFFAOYSA-N
XLogP6.38
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[4-(1H-Imidazol-1-yl)phenoxy]ethyl]thio]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-1H-imidazole
CID 89501446
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118576935
azane;3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]propane-1-sulfonic acid
CID 137636567
azane;2-[3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]propyl-(2-sulfoethyl)amino]ethanesulfonic acid
CID 137644372
2-[2-[(2,6-Difluorophenyl)methoxy]ethylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 89501434
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-2-[2-(2-fluoro-4-imidazol-1-ylphenoxy)ethylsulfanyl]-1-(4-fluorophenyl)imidazole
CID 89501594
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazole
CID 89501780
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-2-[2-[2-fluoro-4-(2-methylimidazol-1-yl)phenoxy]ethylsulfanyl]-1-(4-fluorophenyl)imidazole
CID 89501844
N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118576916
3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
CID 118576958
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-methylimidazol-4-amine
CID 118576974
N-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118576999

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine (CID 118576930) is 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine is COc1cc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cccc2F)ccc1F.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine?
The InChIKey is CWJPFQTWSDPZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-31(16-9-11-22(33-2)24(12-16)35-4)25-14-30-26(36-15-18-19(27)6-5-7-20(18)28)32(25)17-8-10-21(29)23(13-17)34-3/h5-14H,15H2,1-4H3.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine?
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine has a molecular weight of 515.56 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine is sourced from PubChem (CID 118576930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).