5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane

C28H35F5N6O4 — CID 177041817

About 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane

5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane (PubChem CID 177041817) has the molecular formula C28H35F5N6O4 and a molecular weight of 614.62 g/mol. Its IUPAC name is 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane.

Molecular Properties

• Compound Name: 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane
• PubChem CID: 177041817
• Molecular Formula: C28H35F5N6O4
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.26
• IUPAC Name: 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane
• SMILES: CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5COCCO5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C26H29F5N6O4.C2H6/c1-12-3-4-33-5-6-34-23-17-22(36-25(37-23)40-11-14-10-38-7-8-39-14)20(28)21(35-24(17)41-12)15-9-16(32)19(27)13(2)18(15)26(29,30)31;1-2/h9,12,14,33H,3-8,10-11,32H2,1-2H3,(H,34,36,37);1-2H3
• InChIKey: PRRODFAJUQIUQM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 125.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
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 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane?

The IUPAC name of 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane (CID 177041817) is 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane.

What is the SMILES notation for 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane?

The canonical SMILES for 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane is CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5COCCO5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane?

The InChIKey is PRRODFAJUQIUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N6O4.C2H6/c1-12-3-4-33-5-6-34-23-17-22(36-25(37-23)40-11-14-10-38-7-8-39-14)20(28)21(35-24(17)41-12)15-9-16(32)19(27)13(2)18(15)26(29,30)31;1-2/h9,12,14,33H,3-8,10-11,32H2,1-2H3,(H,34,36,37);1-2H3.

What are the key properties of 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane?

5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane has a molecular weight of 614.62 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[16-(1,4-dioxan-2-ylmethoxy)-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane is sourced from PubChem (CID 177041817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).