(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

C24H19F5N4O5 — CID 167344090

About (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

(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 (PubChem CID 167344090) has the molecular formula C24H19F5N4O5 and a molecular weight of 538.43 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167344090
• Molecular Formula: C24H19F5N4O5
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.13
• IUPAC Name: (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
• SMILES: COc1c(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)nc(=O)n2c1N1C[C@@H]3C[C@]1(CO3)C2
• InChI: InChI=1S/C24H19F5N4O5/c1-35-19-20(31-22(34)32-10-23-7-14(37-11-23)8-33(23)21(19)32)36-9-12-4-15(25)18(16(26)5-12)38-13-2-3-30-17(6-13)24(27,28)29/h2-6,14H,7-11H2,1H3/t14-,23+/m0/s1
• InChIKey: QWCVESGEVXPQCN-LFVRLGFBSA-N
• XLogP: 3.68
• TPSA: 87.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1c(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)nc(=O)n2c1N1C[C@@H]3C[C@]1(CO3)C2.

What is the InChIKey of (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?

The InChIKey is QWCVESGEVXPQCN-LFVRLGFBSA-N. The full InChI is InChI=1S/C24H19F5N4O5/c1-35-19-20(31-22(34)32-10-23-7-14(37-11-23)8-33(23)21(19)32)36-9-12-4-15(25)18(16(26)5-12)38-13-2-3-30-17(6-13)24(27,28)29/h2-6,14H,7-11H2,1H3/t14-,23+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 538.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167344090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).