5-(16-cyclopentyloxy-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

C28H35F5N6O2 — CID 177041422

About 5-(16-cyclopentyloxy-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-cyclopentyloxy-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 177041422) has the molecular formula C28H35F5N6O2 and a molecular weight of 582.62 g/mol. Its IUPAC name is 5-(16-cyclopentyloxy-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-cyclopentyloxy-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: 177041422
• Molecular Formula: C28H35F5N6O2
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.27
• IUPAC Name: 5-(16-cyclopentyloxy-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(OC5CCCC5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C26H29F5N6O2.C2H6/c1-12-7-8-33-9-10-34-23-17-22(36-25(37-23)39-14-5-3-4-6-14)20(28)21(35-24(17)38-12)15-11-16(32)19(27)13(2)18(15)26(29,30)31;1-2/h11-12,14,33H,3-10,32H2,1-2H3,(H,34,36,37);1-2H3
• InChIKey: AOUBHELHDQZYQK-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 107.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	6.40
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 5-(16-cyclopentyloxy-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-cyclopentyloxy-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 177041422) is 5-(16-cyclopentyloxy-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-cyclopentyloxy-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-cyclopentyloxy-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(OC5CCCC5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of 5-(16-cyclopentyloxy-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 AOUBHELHDQZYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N6O2.C2H6/c1-12-7-8-33-9-10-34-23-17-22(36-25(37-23)39-14-5-3-4-6-14)20(28)21(35-24(17)38-12)15-11-16(32)19(27)13(2)18(15)26(29,30)31;1-2/h11-12,14,33H,3-10,32H2,1-2H3,(H,34,36,37);1-2H3.

What are the key properties of 5-(16-cyclopentyloxy-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-cyclopentyloxy-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 582.62 g/mol, XLogP of 6.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(16-cyclopentyloxy-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 177041422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).