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

C25H21F4N3O2S — CID 118586284

IUPAC3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C25H21F4N3O2S/c1-31(16-8-10-22(33-2)23(12-16)34-3)24-13-30-25(32(24)21-9-7-15(26)11-20(21)29)35-14-17-18(27)5-4-6-19(17)28/h4-13H,14H2,1-3H3
InChIKeyZAMHKBLMSOWWNH-UHFFFAOYSA-N
MW503.52 g/mol
LogP6.51
Rot. Bonds8

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

3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine (PubChem CID 118586284) has the molecular formula C25H21F4N3O2S and a molecular weight of 503.52 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
PubChem CID118586284
Molecular FormulaC25H21F4N3O2S
Molecular Weight503.52 g/mol
Exact Mass503.13
IUPAC Name3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C25H21F4N3O2S/c1-31(16-8-10-22(33-2)23(12-16)34-3)24-13-30-25(32(24)21-9-7-15(26)11-20(21)29)35-14-17-18(27)5-4-6-19(17)28/h4-13H,14H2,1-3H3
InChIKeyZAMHKBLMSOWWNH-UHFFFAOYSA-N
XLogP6.51
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine?
The IUPAC name of 3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine (CID 118586284) is 3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine.
What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine?
The canonical SMILES for 3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine is COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2F)cc1OC.
What is the InChIKey of 3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine?
The InChIKey is ZAMHKBLMSOWWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2S/c1-31(16-8-10-22(33-2)23(12-16)34-3)24-13-30-25(32(24)21-9-7-15(26)11-20(21)29)35-14-17-18(27)5-4-6-19(17)28/h4-13H,14H2,1-3H3.
What are the key properties of 3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine?
3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine has a molecular weight of 503.52 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-2-[(2,6-difluorophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)-N-methylimidazol-4-amine is sourced from PubChem (CID 118586284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).