6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one

C26H24F4N4O4 — CID 156704492

IUPAC6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one
SMILESCC(C)(O)C12CN3c4cc(OCc5ccc(Oc6ccnc(C(F)(F)F)c6)c(F)c5)nc(=O)n4CC3(C1)C2
InChIInChI=1S/C26H24F4N4O4/c1-23(2,36)24-11-25(12-24)14-33-21(34(25)13-24)9-20(32-22(33)35)37-10-15-3-4-18(17(27)7-15)38-16-5-6-31-19(8-16)26(28,29)30/h3-9,36H,10-14H2,1-2H3
InChIKeyCIFMDLCKHMFCMY-UHFFFAOYSA-N
MW532.49 g/mol
LogP4.29
Rot. Bonds6

About 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one

6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one (PubChem CID 156704492) has the molecular formula C26H24F4N4O4 and a molecular weight of 532.49 g/mol. Its IUPAC name is 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one.

Molecular Properties

Compound Name6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one
PubChem CID156704492
Molecular FormulaC26H24F4N4O4
Molecular Weight532.49 g/mol
Exact Mass532.17
IUPAC Name6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one
SMILESCC(C)(O)C12CN3c4cc(OCc5ccc(Oc6ccnc(C(F)(F)F)c6)c(F)c5)nc(=O)n4CC3(C1)C2
InChIInChI=1S/C26H24F4N4O4/c1-23(2,36)24-11-25(12-24)14-33-21(34(25)13-24)9-20(32-22(33)35)37-10-15-3-4-18(17(27)7-15)38-16-5-6-31-19(8-16)26(28,29)30/h3-9,36H,10-14H2,1-2H3
InChIKeyCIFMDLCKHMFCMY-UHFFFAOYSA-N
XLogP4.29
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one with MolForge

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Related Compounds

(2S)-7-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2-methyl-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 86728413
(4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide
CID 174039851
11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one
CID 118685957
(9R,12S)-4-[2-[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 167344031
3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one
CID 174050315
3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one
CID 123657518
3-[2-fluoro-4-[[(1S,11R)-4-oxo-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-6-yl]oxymethyl]phenoxy]-5-(trifluoromethyl)benzonitrile
CID 167343948
(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
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
7-[[3-fluoro-4-(4-fluorophenoxy)phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 71240969
7-[[3-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 71243771
(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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one?
The IUPAC name of 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one (CID 156704492) is 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one.
What is the SMILES notation for 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one?
The canonical SMILES for 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one is CC(C)(O)C12CN3c4cc(OCc5ccc(Oc6ccnc(C(F)(F)F)c6)c(F)c5)nc(=O)n4CC3(C1)C2.
What is the InChIKey of 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one?
The InChIKey is CIFMDLCKHMFCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O4/c1-23(2,36)24-11-25(12-24)14-33-21(34(25)13-24)9-20(32-22(33)35)37-10-15-3-4-18(17(27)7-15)38-16-5-6-31-19(8-16)26(28,29)30/h3-9,36H,10-14H2,1-2H3.
What are the key properties of 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one?
6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one has a molecular weight of 532.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one is sourced from PubChem (CID 156704492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).