7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one

C22H15ClF5N3O4 — CID 166928918

IUPAC7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one
SMILESO=c1nc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)c2c3n1CCN3CCO2
InChIInChI=1S/C22H15ClF5N3O4/c23-14-2-1-12(9-13(14)22(26,27)28)35-17-15(24)7-11(8-16(17)25)10-34-19-18-20-30(5-6-33-18)3-4-31(20)21(32)29-19/h1-2,7-9H,3-6,10H2
InChIKeyDOYSWZMLPHSRQM-UHFFFAOYSA-N
MW515.82 g/mol
LogP4.78
Rot. Bonds5

About 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one

7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one (PubChem CID 166928918) has the molecular formula C22H15ClF5N3O4 and a molecular weight of 515.82 g/mol. Its IUPAC name is 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one.

Molecular Properties

Compound Name7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one
PubChem CID166928918
Molecular FormulaC22H15ClF5N3O4
Molecular Weight515.82 g/mol
Exact Mass515.07
IUPAC Name7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one
SMILESO=c1nc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)c2c3n1CCN3CCO2
InChIInChI=1S/C22H15ClF5N3O4/c23-14-2-1-12(9-13(14)22(26,27)28)35-17-15(24)7-11(8-16(17)25)10-34-19-18-20-30(5-6-33-18)3-4-31(20)21(32)29-19/h1-2,7-9H,3-6,10H2
InChIKeyDOYSWZMLPHSRQM-UHFFFAOYSA-N
XLogP4.78
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.82
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one with MolForge

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Related Compounds

4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
CID 145108456
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
CID 121448462
(2R,3R)-4-[[4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-methylpiperazin-1-yl)-2-oxopyrimidin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 139407230
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane
CID 145108455
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one
CID 86666243
4-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
CID 121448383
(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
(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
CID 167344090
(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-ethyl-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
CID 167344142
(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-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
CID 134166720
7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122695323

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one?
The IUPAC name of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one (CID 166928918) is 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one.
What is the SMILES notation for 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one?
The canonical SMILES for 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one is O=c1nc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)c2c3n1CCN3CCO2.
What is the InChIKey of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one?
The InChIKey is DOYSWZMLPHSRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF5N3O4/c23-14-2-1-12(9-13(14)22(26,27)28)35-17-15(24)7-11(8-16(17)25)10-34-19-18-20-30(5-6-33-18)3-4-31(20)21(32)29-19/h1-2,7-9H,3-6,10H2.
What are the key properties of 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one?
7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one has a molecular weight of 515.82 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one is sourced from PubChem (CID 166928918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).