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

C19H14F5N5O4 — CID 118685977

IUPAC11-[[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
SMILESO=c1nc(OCc2cc(F)c(Oc3cnn(C(F)(F)F)c3)c(F)c2)cc2n1CC1COCN21
InChIInChI=1S/C19H14F5N5O4/c20-13-1-10(2-14(21)17(13)33-12-4-25-29(6-12)19(22,23)24)7-32-15-3-16-27(18(30)26-15)5-11-8-31-9-28(11)16/h1-4,6,11H,5,7-9H2
InChIKeyJCOHIZLLDTWQFE-UHFFFAOYSA-N
MW471.34 g/mol
LogP2.74
Rot. Bonds5

About 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

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 (PubChem CID 118685977) has the molecular formula C19H14F5N5O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[[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
PubChem CID118685977
Molecular FormulaC19H14F5N5O4
Molecular Weight471.34 g/mol
Exact Mass471.10
IUPAC Name11-[[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
SMILESO=c1nc(OCc2cc(F)c(Oc3cnn(C(F)(F)F)c3)c(F)c2)cc2n1CC1COCN21
InChIInChI=1S/C19H14F5N5O4/c20-13-1-10(2-14(21)17(13)33-12-4-25-29(6-12)19(22,23)24)7-32-15-3-16-27(18(30)26-15)5-11-8-31-9-28(11)16/h1-4,6,11H,5,7-9H2
InChIKeyJCOHIZLLDTWQFE-UHFFFAOYSA-N
XLogP2.74
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1nc(OCc2cc(F)c(Oc3cnn(C(F)(F)F)c3)c(F)c2)cc2n1CC1COCN21.
What is the InChIKey of 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?
The InChIKey is JCOHIZLLDTWQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N5O4/c20-13-1-10(2-14(21)17(13)33-12-4-25-29(6-12)19(22,23)24)7-32-15-3-16-27(18(30)26-15)5-11-8-31-9-28(11)16/h1-4,6,11H,5,7-9H2.
What are the key properties of 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?
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 has a molecular weight of 471.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118685977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).