2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone

C28H24F3N5O4S — CID 58696165

IUPAC2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(COc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H24F3N5O4S/c29-28(30,31)20-5-1-4-19(14-20)25(37)17-40-22-10-8-18(9-11-22)24-16-33-27-35-21-6-2-7-23(15-21)41(38,39)34-13-3-12-32-26(24)36-27/h1-2,4-11,14-16,34H,3,12-13,17H2,(H2,32,33,35,36)
InChIKeyWXRGOBPGSAIIDC-UHFFFAOYSA-N
MW583.59 g/mol
LogP5.26
Rot. Bonds5

About 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58696165) has the molecular formula C28H24F3N5O4S and a molecular weight of 583.59 g/mol. Its IUPAC name is 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58696165
Molecular FormulaC28H24F3N5O4S
Molecular Weight583.59 g/mol
Exact Mass583.15
IUPAC Name2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(COc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H24F3N5O4S/c29-28(30,31)20-5-1-4-19(14-20)25(37)17-40-22-10-8-18(9-11-22)24-16-33-27-35-21-6-2-7-23(15-21)41(38,39)34-13-3-12-32-26(24)36-27/h1-2,4-11,14-16,34H,3,12-13,17H2,(H2,32,33,35,36)
InChIKeyWXRGOBPGSAIIDC-UHFFFAOYSA-N
XLogP5.26
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 58696165) is 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone is O=C(COc1ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WXRGOBPGSAIIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4S/c29-28(30,31)20-5-1-4-19(14-20)25(37)17-40-22-10-8-18(9-11-22)24-16-33-27-35-21-6-2-7-23(15-21)41(38,39)34-13-3-12-32-26(24)36-27/h1-2,4-11,14-16,34H,3,12-13,17H2,(H2,32,33,35,36).
What are the key properties of 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 583.59 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58696165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).