12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane

C32H43F5N6O3 — CID 178163662

About 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane

12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane (PubChem CID 178163662) has the molecular formula C32H43F5N6O3 and a molecular weight of 654.73 g/mol. Its IUPAC name is 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane.

Molecular Properties

• Compound Name: 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane
• PubChem CID: 178163662
• Molecular Formula: C32H43F5N6O3
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.33
• IUPAC Name: 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane
• SMILES: CC.CC.Cc1nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)(F)F)c(F)c3c1C)OC(C)C1CNC(C(=O)NC(C)(C)C)CN21
• InChI: InChI=1S/C28H31F5N6O3.2C2H6/c1-11-12(2)36-24-20-19(11)21(30)22(15-7-14(34)8-16(29)23(15)42-28(31,32)33)37-26(20)41-13(3)18-9-35-17(10-39(18)24)25(40)38-27(4,5)6;2*1-2/h7-8,13,17-18,35H,9-10,34H2,1-6H3,(H,38,40);2*1-2H3
• InChIKey: JXTRASAFGRLOKC-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	6.57
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 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane?

The IUPAC name of 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane (CID 178163662) is 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane.

What is the SMILES notation for 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane?

The canonical SMILES for 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane is CC.CC.Cc1nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)(F)F)c(F)c3c1C)OC(C)C1CNC(C(=O)NC(C)(C)C)CN21.

What is the InChIKey of 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane?

The InChIKey is JXTRASAFGRLOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5N6O3.2C2H6/c1-11-12(2)36-24-20-19(11)21(30)22(15-7-14(34)8-16(29)23(15)42-28(31,32)33)37-26(20)41-13(3)18-9-35-17(10-39(18)24)25(40)38-27(4,5)6;2*1-2/h7-8,13,17-18,35H,9-10,34H2,1-6H3,(H,38,40);2*1-2H3.

What are the key properties of 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane?

12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane has a molecular weight of 654.73 g/mol, XLogP of 6.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-N-tert-butyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carboxamide;ethane is sourced from PubChem (CID 178163662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).