5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile

C27H25F3N4O3 — CID 167344066

IUPAC5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESCCC12CCCCN1c1cc(OCc3ccc(Oc4cccc(C(F)(F)F)c4)c(C#N)c3)nc(=O)n1C2
InChIInChI=1S/C27H25F3N4O3/c1-2-26-10-3-4-11-34(26)24-14-23(32-25(35)33(24)17-26)36-16-18-8-9-22(19(12-18)15-31)37-21-7-5-6-20(13-21)27(28,29)30/h5-9,12-14H,2-4,10-11,16-17H2,1H3
InChIKeyKHWITYJGMCHYAX-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.66
Rot. Bonds6

About 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile

5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 167344066) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID167344066
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESCCC12CCCCN1c1cc(OCc3ccc(Oc4cccc(C(F)(F)F)c4)c(C#N)c3)nc(=O)n1C2
InChIInChI=1S/C27H25F3N4O3/c1-2-26-10-3-4-11-34(26)24-14-23(32-25(35)33(24)17-26)36-16-18-8-9-22(19(12-18)15-31)37-21-7-5-6-20(13-21)27(28,29)30/h5-9,12-14H,2-4,10-11,16-17H2,1H3
InChIKeyKHWITYJGMCHYAX-UHFFFAOYSA-N
XLogP5.66
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile with MolForge

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Related Compounds

tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 71241034
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 167344136
2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
CID 130227752
5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 71241130
2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
CID 90247655
5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 88532328
3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile
CID 71243770
tert-butyl 7-[[3-cyano-4-(3,4-difluorophenoxy)phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 90233851
2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 90247137
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
2-[2-[[(1R,11S)-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 175853028

Frequently Asked Questions

What is the IUPAC name of 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile (CID 167344066) is 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile is CCC12CCCCN1c1cc(OCc3ccc(Oc4cccc(C(F)(F)F)c4)c(C#N)c3)nc(=O)n1C2.
What is the InChIKey of 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is KHWITYJGMCHYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-2-26-10-3-4-11-34(26)24-14-23(32-25(35)33(24)17-26)36-16-18-8-9-22(19(12-18)15-31)37-21-7-5-6-20(13-21)27(28,29)30/h5-9,12-14H,2-4,10-11,16-17H2,1H3.
What are the key properties of 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 510.52 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 167344066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).