3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane

C31H36ClF6N7O — CID 176660996

About 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane

3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane (PubChem CID 176660996) has the molecular formula C31H36ClF6N7O and a molecular weight of 672.12 g/mol. Its IUPAC name is 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane.

Molecular Properties

• Compound Name: 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane
• PubChem CID: 176660996
• Molecular Formula: C31H36ClF6N7O
• Molecular Weight: 672.12 g/mol
• Exact Mass: 671.26
• IUPAC Name: 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane
• SMILES: CC.C[C@H]1Cc2nc(-c3cc(N)cc(Cl)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N2CC(F)NC(F)C12
• InChI: InChI=1S/C29H30ClF6N7O.C2H6/c1-13-8-17-19-23(21(32)22(38-17)15-9-14(37)10-16(30)20(15)29(34,35)36)40-27(44-12-28-4-2-6-42(28)7-3-5-28)41-26(19)43-11-18(31)39-25(33)24(13)43;1-2/h9-10,13,18,24-25,39H,2-8,11-12,37H2,1H3;1-2H3/t13-,18?,24?,25?;/m0./s1
• InChIKey: JMMGPQRPBLGLNC-IFDHPADLSA-N
• XLogP: 6.68
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.12
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane?

The IUPAC name of 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane (CID 176660996) is 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane.

What is the SMILES notation for 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane?

The canonical SMILES for 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane is CC.C[C@H]1Cc2nc(-c3cc(N)cc(Cl)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N2CC(F)NC(F)C12.

What is the InChIKey of 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane?

The InChIKey is JMMGPQRPBLGLNC-IFDHPADLSA-N. The full InChI is InChI=1S/C29H30ClF6N7O.C2H6/c1-13-8-17-19-23(21(32)22(38-17)15-9-14(37)10-16(30)20(15)29(34,35)36)40-27(44-12-28-4-2-6-42(28)7-3-5-28)41-26(19)43-11-18(31)39-25(33)24(13)43;1-2/h9-10,13,18,24-25,39H,2-8,11-12,37H2,1H3;1-2H3/t13-,18?,24?,25?;/m0./s1.

What are the key properties of 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane?

3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane has a molecular weight of 672.12 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane is sourced from PubChem (CID 176660996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).