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

C26H24F3N3O2S — CID 126700765

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(CN(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H24F3N3O2S/c1-31(15-17-7-12-23(33-2)24(13-17)34-3)25-14-30-26(32(25)19-10-8-18(27)9-11-19)35-16-20-21(28)5-4-6-22(20)29/h4-14H,15-16H2,1-3H3
InChIKeyQQJLRZZJOUTJSL-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.24
Rot. Bonds9

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

2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine (PubChem CID 126700765) has the molecular formula C26H24F3N3O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
PubChem CID126700765
Molecular FormulaC26H24F3N3O2S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(CN(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H24F3N3O2S/c1-31(15-17-7-12-23(33-2)24(13-17)34-3)25-14-30-26(32(25)19-10-8-18(27)9-11-19)35-16-20-21(28)5-4-6-22(20)29/h4-14H,15-16H2,1-3H3
InChIKeyQQJLRZZJOUTJSL-UHFFFAOYSA-N
XLogP6.24
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-fluoro-3-methoxyphenyl)-N-methylimidazol-4-amine
CID 118576930
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
1-{4-[3-Fluoro-5-(4-methylsulfanyl-tetrahydro-pyran-4-yl)-phenoxymethyl]-phenyl}-2-methyl-1H-imidazole
CID 11269914
2-(2-chloro-6-fluorobenzylthio)-5-(2-(3,4-dimethoxyphenyl)propan-2-yl)-1-(4-fluorophenyl)-1H-imidazole
CID 66739980
3-(2,6-difluorobenzylthio)-5-(3,4-dimethoxybenzyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole
CID 66740913
2-[2-[(2-Chloro-6-fluorophenyl)methoxy]ethylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 89501409
3-[2-[5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxymethyl]benzonitrile
CID 89501422
4-[2-[5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]benzonitrile
CID 89501429
2-[2-[(2,6-Difluorophenyl)methoxy]ethylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 89501434

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine (CID 126700765) is 2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine is COc1ccc(CN(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
The InChIKey is QQJLRZZJOUTJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2S/c1-31(15-17-7-12-23(33-2)24(13-17)34-3)25-14-30-26(32(25)19-10-8-18(27)9-11-19)35-16-20-21(28)5-4-6-22(20)29/h4-14H,15-16H2,1-3H3.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine?
2-[(2,6-difluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine has a molecular weight of 499.56 g/mol, XLogP of 6.24, 9 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)methyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine is sourced from PubChem (CID 126700765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).