2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol

C23H25F5N6O3 — CID 177041416

About 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol

2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol (PubChem CID 177041416) has the molecular formula C23H25F5N6O3 and a molecular weight of 528.48 g/mol. Its IUPAC name is 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol.

Molecular Properties

• Compound Name: 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol
• PubChem CID: 177041416
• Molecular Formula: C23H25F5N6O3
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCCO)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C23H25F5N6O3/c1-10-3-4-30-5-6-31-20-14-19(33-22(34-20)36-8-7-35)17(25)18(32-21(14)37-10)12-9-13(29)16(24)11(2)15(12)23(26,27)28/h9-10,30,35H,3-8,29H2,1-2H3,(H,31,33,34)
• InChIKey: UHVIHEOHFMSEOJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 127.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol?

The IUPAC name of 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol (CID 177041416) is 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol.

What is the SMILES notation for 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol?

The canonical SMILES for 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCCO)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol?

The InChIKey is UHVIHEOHFMSEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N6O3/c1-10-3-4-30-5-6-31-20-14-19(33-22(34-20)36-8-7-35)17(25)18(32-21(14)37-10)12-9-13(29)16(24)11(2)15(12)23(26,27)28/h9-10,30,35H,3-8,29H2,1-2H3,(H,31,33,34).

What are the key properties of 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol?

2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol has a molecular weight of 528.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol is sourced from PubChem (CID 177041416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).