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

C25H21ClF3N3O2S — CID 118576958

IUPAC3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C25H21ClF3N3O2S/c1-31(15-8-10-22(33-2)23(12-15)34-3)24-13-30-25(32(24)16-7-9-21(29)18(26)11-16)35-14-17-19(27)5-4-6-20(17)28/h4-13H,14H2,1-3H3
InChIKeyKMVFKKSWUDYTDB-UHFFFAOYSA-N
MW519.98 g/mol
LogP7.02
Rot. Bonds8

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

3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine (PubChem CID 118576958) has the molecular formula C25H21ClF3N3O2S and a molecular weight of 519.98 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
PubChem CID118576958
Molecular FormulaC25H21ClF3N3O2S
Molecular Weight519.98 g/mol
Exact Mass519.10
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C25H21ClF3N3O2S/c1-31(15-8-10-22(33-2)23(12-15)34-3)24-13-30-25(32(24)16-7-9-21(29)18(26)11-16)35-14-17-19(27)5-4-6-20(17)28/h4-13H,14H2,1-3H3
InChIKeyKMVFKKSWUDYTDB-UHFFFAOYSA-N
XLogP7.02
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(2-chloro-6-fluorobenzylthio)-5-(2-(3,4-dimethoxyphenyl)propan-2-yl)-1-(4-fluorophenyl)-1H-imidazole
CID 66739980
2-[2-[(2-Chloro-6-fluorophenyl)methoxy]ethylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 89501409
2-[2-[(3-Chlorophenyl)methoxy]ethylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 89501851
N-(3,4-dimethoxyphenyl)-2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118576916
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
N-(4-chloro-3-methoxyphenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazol-4-amine
CID 118577011
2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-N-methylimidazol-4-amine
CID 118577093

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine (CID 118576958) is 3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine is COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine?
The InChIKey is KMVFKKSWUDYTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2S/c1-31(15-8-10-22(33-2)23(12-15)34-3)24-13-30-25(32(24)16-7-9-21(29)18(26)11-16)35-14-17-19(27)5-4-6-20(17)28/h4-13H,14H2,1-3H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine?
3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine has a molecular weight of 519.98 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine is sourced from PubChem (CID 118576958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).