13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one

C23H17F5N4O4 — CID 175791423

About 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one

13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one (PubChem CID 175791423) has the molecular formula C23H17F5N4O4 and a molecular weight of 508.40 g/mol. Its IUPAC name is 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one.

Molecular Properties

• Compound Name: 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
• PubChem CID: 175791423
• Molecular Formula: C23H17F5N4O4
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.12
• IUPAC Name: 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
• SMILES: O=c1nccc2n1CC13CC(CN21)OC3OCc1cc(F)c(Oc2ccc(C(F)(F)F)nc2)c(F)c1
• InChI: InChI=1S/C23H17F5N4O4/c24-15-5-12(6-16(25)19(15)35-13-1-2-17(30-8-13)23(26,27)28)10-34-20-22-7-14(36-20)9-32(22)18-3-4-29-21(33)31(18)11-22/h1-6,8,14,20H,7,9-11H2
• InChIKey: JMONWEQCDWBQSL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?

The IUPAC name of 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one (CID 175791423) is 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one.

What is the SMILES notation for 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?

The canonical SMILES for 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one is O=c1nccc2n1CC13CC(CN21)OC3OCc1cc(F)c(Oc2ccc(C(F)(F)F)nc2)c(F)c1.

What is the InChIKey of 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?

The InChIKey is JMONWEQCDWBQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O4/c24-15-5-12(6-16(25)19(15)35-13-1-2-17(30-8-13)23(26,27)28)10-34-20-22-7-14(36-20)9-32(22)18-3-4-29-21(33)31(18)11-22/h1-6,8,14,20H,7,9-11H2.

What are the key properties of 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?

13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one has a molecular weight of 508.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one is sourced from PubChem (CID 175791423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).