ethane;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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

C33H49F6N7O2 — CID 170595321

About ethane;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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 170595321) has the molecular formula C33H49F6N7O2 and a molecular weight of 689.79 g/mol. Its IUPAC name is ethane;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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: 170595321
• Molecular Formula: C33H49F6N7O2
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.39
• IUPAC Name: ethane;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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.CC.CCF.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CCCN5C)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C27H32F5N7O2.C2H5F.2C2H6/c1-13-6-7-34-8-9-35-24-18-23(37-26(38-24)40-12-15-5-4-10-39(15)3)21(29)22(36-25(18)41-13)16-11-17(33)20(28)14(2)19(16)27(30,31)32;1-2-3;2*1-2/h11,13,15,34H,4-10,12,33H2,1-3H3,(H,35,37,38);2H2,1H3;2*1-2H3
• InChIKey: CRSYFXMLCGEPNX-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	7.55
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;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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 170595321) is ethane;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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.CC.CCF.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CCCN5C)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of ethane;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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 CRSYFXMLCGEPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F5N7O2.C2H5F.2C2H6/c1-13-6-7-34-8-9-35-24-18-23(37-26(38-24)40-12-15-5-4-10-39(15)3)21(29)22(36-25(18)41-13)16-11-17(33)20(28)14(2)19(16)27(30,31)32;1-2-3;2*1-2/h11,13,15,34H,4-10,12,33H2,1-3H3,(H,35,37,38);2H2,1H3;2*1-2H3.

What are the key properties of ethane;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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 689.79 g/mol, XLogP of 7.55, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;fluoroethane;2-fluoro-5-[13-fluoro-8-methyl-16-[(1-methylpyrrolidin-2-yl)methoxy]-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 170595321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).