5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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

C33H40F6N6O2 — CID 170421982

About 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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

5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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 (PubChem CID 170421982) has the molecular formula C33H40F6N6O2 and a molecular weight of 666.71 g/mol. Its IUPAC name is 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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.

Molecular Properties

• Compound Name: 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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
• PubChem CID: 170421982
• Molecular Formula: C33H40F6N6O2
• Molecular Weight: 666.71 g/mol
• Exact Mass: 666.31
• IUPAC Name: 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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
• SMILES: CCC1CNCC[C@H](C)Oc2nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCC4CC[C@H](F)C5)nc(c23)N1
• InChI: InChI=1S/C33H40F6N6O2/c1-4-20-14-41-11-9-16(2)47-30-23-28(26(36)27(43-30)21-12-22(40)25(35)17(3)24(21)33(37,38)39)44-31(45-29(23)42-20)46-15-32-10-5-6-18(32)7-8-19(34)13-32/h12,16,18-20,41H,4-11,13-15,40H2,1-3H3,(H,42,44,45)/t16-,18?,19-,20?,32-/m0/s1
• InChIKey: XQIVPKFIKWKKHN-RCUXJDTPSA-N
• XLogP: 7.52
• TPSA: 107.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.71
LogP ≤ 5	7.52
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-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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?

The IUPAC name of 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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 (CID 170421982) is 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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.

What is the SMILES notation for 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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?

The canonical SMILES for 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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 is CCC1CNCC[C@H](C)Oc2nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OC[C@@]45CCCC4CC[C@H](F)C5)nc(c23)N1.

What is the InChIKey of 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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?

The InChIKey is XQIVPKFIKWKKHN-RCUXJDTPSA-N. The full InChI is InChI=1S/C33H40F6N6O2/c1-4-20-14-41-11-9-16(2)47-30-23-28(26(36)27(43-30)21-12-22(40)25(35)17(3)24(21)33(37,38)39)44-31(45-29(23)42-20)46-15-32-10-5-6-18(32)7-8-19(34)13-32/h12,16,18-20,41H,4-11,13-15,40H2,1-3H3,(H,42,44,45)/t16-,18?,19-,20?,32-/m0/s1.

What are the key properties of 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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?

5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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 has a molecular weight of 666.71 g/mol, XLogP of 7.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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 is sourced from PubChem (CID 170421982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).