ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline

C26H33F5N6O2 — CID 177041684

About ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline

ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 177041684) has the molecular formula C26H33F5N6O2 and a molecular weight of 556.58 g/mol. Its IUPAC name is ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 177041684
• Molecular Formula: C26H33F5N6O2
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.26
• IUPAC Name: ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline
• SMILES: CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC(C)C)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C24H27F5N6O2.C2H6/c1-10(2)36-23-34-20-15-21(35-23)32-8-7-31-6-5-11(3)37-22(15)33-19(18(20)26)13-9-14(30)17(25)12(4)16(13)24(27,28)29;1-2/h9-11,31H,5-8,30H2,1-4H3,(H,32,34,35);1-2H3
• InChIKey: POTSGMJOSLQHLN-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 107.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline (CID 177041684) is ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline.

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

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

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

The InChIKey is POTSGMJOSLQHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5N6O2.C2H6/c1-10(2)36-23-34-20-15-21(35-23)32-8-7-31-6-5-11(3)37-22(15)33-19(18(20)26)13-9-14(30)17(25)12(4)16(13)24(27,28)29;1-2/h9-11,31H,5-8,30H2,1-4H3,(H,32,34,35);1-2H3.

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

ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 556.58 g/mol, XLogP of 5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 177041684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).