11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C22H17F5N4O3 — CID 118686206

IUPAC11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(OCc2cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c2)cc2n1CC1CCCN21
InChIInChI=1S/C22H17F5N4O3/c23-15-6-12(7-16(24)20(15)34-14-3-4-17(28-9-14)22(25,26)27)11-33-18-8-19-30-5-1-2-13(30)10-31(19)21(32)29-18/h3-4,6-9,13H,1-2,5,10-11H2
InChIKeyZXSIYYZZLBIWHO-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.29
Rot. Bonds5

About 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 118686206) has the molecular formula C22H17F5N4O3 and a molecular weight of 480.39 g/mol. Its IUPAC name is 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID118686206
Molecular FormulaC22H17F5N4O3
Molecular Weight480.39 g/mol
Exact Mass480.12
IUPAC Name11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(OCc2cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c2)cc2n1CC1CCCN21
InChIInChI=1S/C22H17F5N4O3/c23-15-6-12(7-16(24)20(15)34-14-3-4-17(28-9-14)22(25,26)27)11-33-18-8-19-30-5-1-2-13(30)10-31(19)21(32)29-18/h3-4,6-9,13H,1-2,5,10-11H2
InChIKeyZXSIYYZZLBIWHO-UHFFFAOYSA-N
XLogP4.29
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-[[3,5-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685981
(9S)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 176747844
11-[[3,5-difluoro-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 176747884
11-[[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686160
(9R)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686246
11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686366
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686001
(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686240
11-[[4-[(1S)-3,3-difluorocyclohexyl]oxy-3,5-difluorophenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130226749
4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-1,5,7-triazatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4-dien-6-one
CID 176747845
(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105227

Frequently Asked Questions

What is the IUPAC name of 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 118686206) is 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is O=c1nc(OCc2cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c2)cc2n1CC1CCCN21.
What is the InChIKey of 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is ZXSIYYZZLBIWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O3/c23-15-6-12(7-16(24)20(15)34-14-3-4-17(28-9-14)22(25,26)27)11-33-18-8-19-30-5-1-2-13(30)10-31(19)21(32)29-18/h3-4,6-9,13H,1-2,5,10-11H2.
What are the key properties of 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 480.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 118686206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).