[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone

C21H18F3N3O2S — CID 60581414

IUPAC[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
SMILESCSc1ncc(C(=O)N2CCCc3cccc(OC(F)F)c32)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-30-21-25-12-16(27(21)15-9-7-14(22)8-10-15)19(28)26-11-3-5-13-4-2-6-17(18(13)26)29-20(23)24/h2,4,6-10,12,20H,3,5,11H2,1H3
InChIKeyVIAADRNBNZAUIT-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.93
Rot. Bonds5

About [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone

[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone (PubChem CID 60581414) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
PubChem CID60581414
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone
SMILESCSc1ncc(C(=O)N2CCCc3cccc(OC(F)F)c32)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-30-21-25-12-16(27(21)15-9-7-14(22)8-10-15)19(28)26-11-3-5-13-4-2-6-17(18(13)26)29-20(23)24/h2,4,6-10,12,20H,3,5,11H2,1H3
InChIKeyVIAADRNBNZAUIT-UHFFFAOYSA-N
XLogP4.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
The IUPAC name of [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone (CID 60581414) is [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone.
What is the SMILES notation for [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
The canonical SMILES for [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone is CSc1ncc(C(=O)N2CCCc3cccc(OC(F)F)c32)n1-c1ccc(F)cc1.
What is the InChIKey of [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
The InChIKey is VIAADRNBNZAUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-30-21-25-12-16(27(21)15-9-7-14(22)8-10-15)19(28)26-11-3-5-13-4-2-6-17(18(13)26)29-20(23)24/h2,4,6-10,12,20H,3,5,11H2,1H3.
What are the key properties of [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone?
[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone has a molecular weight of 433.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-2-methylsulfanylimidazol-4-yl]methanone is sourced from PubChem (CID 60581414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).