ethane;2-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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

C31H43F6N7O2 — CID 170594515

About ethane;2-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 170594515) has the molecular formula C31H43F6N7O2 and a molecular weight of 659.72 g/mol. Its IUPAC name is ethane;2-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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: 170594515
• Molecular Formula: C31H43F6N7O2
• Molecular Weight: 659.72 g/mol
• Exact Mass: 659.34
• IUPAC Name: ethane;2-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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.CN1CCCC1CCF.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2
• InChI: InChI=1S/C22H23F5N6O2.C7H14FN.C2H6/c1-9-4-5-29-6-7-30-19-13-18(32-21(33-19)34-3)16(24)17(31-20(13)35-9)11-8-12(28)15(23)10(2)14(11)22(25,26)27;1-9-6-2-3-7(9)4-5-8;1-2/h8-9,29H,4-7,28H2,1-3H3,(H,30,32,33);7H,2-6H2,1H3;1-2H3
• InChIKey: JENIZBJOTMQGOG-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
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 ethane;2-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 170594515) is ethane;2-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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.CN1CCCC1CCF.COc1nc2c3c(nc(-c4cc(N)c(F)c(C)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2.

What is the InChIKey of ethane;2-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 JENIZBJOTMQGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N6O2.C7H14FN.C2H6/c1-9-4-5-29-6-7-30-19-13-18(32-21(33-19)34-3)16(24)17(31-20(13)35-9)11-8-12(28)15(23)10(2)14(11)22(25,26)27;1-9-6-2-3-7(9)4-5-8;1-2/h8-9,29H,4-7,28H2,1-3H3,(H,30,32,33);7H,2-6H2,1H3;1-2H3.

What are the key properties of ethane;2-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 659.72 g/mol, XLogP of 6.53, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(2-fluoroethyl)-1-methylpyrrolidine;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-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 170594515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).