3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione

C33H32F6N4O3 — CID 132563440

About 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione

3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 132563440) has the molecular formula C33H32F6N4O3 and a molecular weight of 646.63 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 132563440
• Molecular Formula: C33H32F6N4O3
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.24
• IUPAC Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CCC1CN2CCC1CC2[C@@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C33H32F6N4O3/c1-3-18-16-43-9-7-19(18)12-26(43)27(23-6-8-40-25-5-4-22(46-2)14-24(23)25)42-29-28(30(44)31(29)45)41-15-17-10-20(32(34,35)36)13-21(11-17)33(37,38)39/h4-6,8,10-11,13-14,18-19,26-27,41-42H,3,7,9,12,15-16H2,1-2H3/t18?,19?,26?,27-/m0/s1
• InChIKey: IBNVQUNAJFCWQL-GKRHSLLRSA-N
• XLogP: 6.76
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (CID 132563440) is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione is CCC1CN2CCC1CC2[C@@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is IBNVQUNAJFCWQL-GKRHSLLRSA-N. The full InChI is InChI=1S/C33H32F6N4O3/c1-3-18-16-43-9-7-19(18)12-26(43)27(23-6-8-40-25-5-4-22(46-2)14-24(23)25)42-29-28(30(44)31(29)45)41-15-17-10-20(32(34,35)36)13-21(11-17)33(37,38)39/h4-6,8,10-11,13-14,18-19,26-27,41-42H,3,7,9,12,15-16H2,1-2H3/t18?,19?,26?,27-/m0/s1.

What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?

3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 646.63 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 132563440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).