6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one

C25H20F5N3O4 — CID 169006823

IUPAC6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one
SMILESO=c1nc(OCc2cc(F)c(Oc3cccc(OC(F)(F)F)c3)c(F)c2)cc2n1CC13CCC(CC1)N23
InChIInChI=1S/C25H20F5N3O4/c26-18-8-14(9-19(27)22(18)36-16-2-1-3-17(10-16)37-25(28,29)30)12-35-20-11-21-32(23(34)31-20)13-24-6-4-15(5-7-24)33(21)24/h1-3,8-11,15H,4-7,12-13H2
InChIKeyIXCGZSLZHBXUCD-UHFFFAOYSA-N
MW521.44 g/mol
LogP5.31
Rot. Bonds6

About 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one

6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one (PubChem CID 169006823) has the molecular formula C25H20F5N3O4 and a molecular weight of 521.44 g/mol. Its IUPAC name is 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one.

Molecular Properties

Compound Name6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one
PubChem CID169006823
Molecular FormulaC25H20F5N3O4
Molecular Weight521.44 g/mol
Exact Mass521.14
IUPAC Name6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one
SMILESO=c1nc(OCc2cc(F)c(Oc3cccc(OC(F)(F)F)c3)c(F)c2)cc2n1CC13CCC(CC1)N23
InChIInChI=1S/C25H20F5N3O4/c26-18-8-14(9-19(27)22(18)36-16-2-1-3-17(10-16)37-25(28,29)30)12-35-20-11-21-32(23(34)31-20)13-24-6-4-15(5-7-24)33(21)24/h1-3,8-11,15H,4-7,12-13H2
InChIKeyIXCGZSLZHBXUCD-UHFFFAOYSA-N
XLogP5.31
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one with MolForge

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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
(2R)-8-[[4-(3,4-difluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 90304105
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
(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
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
(2S)-7-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-13-oxa-4,6,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-6,8-dien-5-one
CID 176747920
(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
(2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105028
7-[[3,5-difluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 145003519
11-[[3,5-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685977
(2S)-7-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-2-methyl-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 118685737
tert-butyl (2S)-7-[[3,5-difluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]methoxy]-2-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 118685761

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one?
The IUPAC name of 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one (CID 169006823) is 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one.
What is the SMILES notation for 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one?
The canonical SMILES for 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one is O=c1nc(OCc2cc(F)c(Oc3cccc(OC(F)(F)F)c3)c(F)c2)cc2n1CC13CCC(CC1)N23.
What is the InChIKey of 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one?
The InChIKey is IXCGZSLZHBXUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3O4/c26-18-8-14(9-19(27)22(18)36-16-2-1-3-17(10-16)37-25(28,29)30)12-35-20-11-21-32(23(34)31-20)13-24-6-4-15(5-7-24)33(21)24/h1-3,8-11,15H,4-7,12-13H2.
What are the key properties of 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one?
6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one has a molecular weight of 521.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-difluoro-4-[3-(trifluoromethoxy)phenoxy]phenyl]methoxy]-3,5,9-triazatetracyclo[8.2.2.01,9.03,8]tetradeca-5,7-dien-4-one is sourced from PubChem (CID 169006823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).