ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol

C28H38F5N7O3 — CID 177041903

About ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol

ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol (PubChem CID 177041903) has the molecular formula C28H38F5N7O3 and a molecular weight of 615.65 g/mol. Its IUPAC name is ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol.

Molecular Properties

• Compound Name: ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol
• PubChem CID: 177041903
• Molecular Formula: C28H38F5N7O3
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.30
• IUPAC Name: ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol
• SMILES: CC.CO.Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CCOCC5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C25H28F5N7O2.C2H6.CH4O/c1-12-3-4-32-5-6-33-22-16-21(35-24(36-22)37-7-9-38-10-8-37)19(27)20(34-23(16)39-12)14-11-15(31)18(26)13(2)17(14)25(28,29)30;2*1-2/h11-12,32H,3-10,31H2,1-2H3,(H,33,35,36);1-2H3;2H,1H3
• InChIKey: JHKSZZVEPYSXRE-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 130.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-morpholin-4-yl-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;methanol?

The IUPAC name of ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol (CID 177041903) is ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol.

What is the SMILES notation for ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol?

The canonical SMILES for ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol is CC.CO.Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CCOCC5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol?

The InChIKey is JHKSZZVEPYSXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N7O2.C2H6.CH4O/c1-12-3-4-32-5-6-33-22-16-21(35-24(36-22)37-7-9-38-10-8-37)19(27)20(34-23(16)39-12)14-11-15(31)18(26)13(2)17(14)25(28,29)30;2*1-2/h11-12,32H,3-10,31H2,1-2H3,(H,33,35,36);1-2H3;2H,1H3.

What are the key properties of ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol?

ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol has a molecular weight of 615.65 g/mol, XLogP of 4.52, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-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;methanol is sourced from PubChem (CID 177041903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).