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

C24H20F3N3OS — CID 118586281

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20F3N3OS/c1-29(17-10-12-19(31-2)13-11-17)23-14-28-24(30(23)18-8-6-16(25)7-9-18)32-15-20-21(26)4-3-5-22(20)27/h3-14H,15H2,1-2H3
InChIKeyUZNTUTSDOWWOIL-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.36
Rot. Bonds7

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

2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine (PubChem CID 118586281) has the molecular formula C24H20F3N3OS and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine
PubChem CID118586281
Molecular FormulaC24H20F3N3OS
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine
SMILESCOc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20F3N3OS/c1-29(17-10-12-19(31-2)13-11-17)23-14-28-24(30(23)18-8-6-16(25)7-9-18)32-15-20-21(26)4-3-5-22(20)27/h3-14H,15H2,1-2H3
InChIKeyUZNTUTSDOWWOIL-UHFFFAOYSA-N
XLogP6.36
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
7-(4-Methoxy-phenyl)-5-p-tolyl-2,3-dihydro-imidazo[2,1-b]thiazol-7-ium
CID 12005570
1-{4-[3-Fluoro-5-(4-methylsulfanyl-tetrahydro-pyran-4-yl)-phenoxymethyl]-phenyl}-2-methyl-1H-imidazole
CID 11269914
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
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
3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate
CID 118577297

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine (CID 118586281) is 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine is COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine?
The InChIKey is UZNTUTSDOWWOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3OS/c1-29(17-10-12-19(31-2)13-11-17)23-14-28-24(30(23)18-8-6-16(25)7-9-18)32-15-20-21(26)4-3-5-22(20)27/h3-14H,15H2,1-2H3.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine?
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine has a molecular weight of 455.51 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-N-methylimidazol-4-amine is sourced from PubChem (CID 118586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).