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

C32H27F6N3O3 — CID 102050376

About 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-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]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 102050376) has the molecular formula C32H27F6N3O3 and a molecular weight of 615.57 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-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]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 102050376
• Molecular Formula: C32H27F6N3O3
• Molecular Weight: 615.57 g/mol
• Exact Mass: 615.20
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C32H27F6N3O3/c1-3-16-15-41-9-7-17(16)12-25(41)27(22-6-8-39-24-5-4-21(44-2)14-23(22)24)40-28-26(29(42)30(28)43)18-10-19(31(33,34)35)13-20(11-18)32(36,37)38/h3-6,8,10-11,13-14,16-17,25,27,40H,1,7,9,12,15H2,2H3/t16-,17-,25+,27+/m0/s1
• InChIKey: MAJJJADMPAFCCG-NKFGGQSZSA-N
• XLogP: 6.59
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-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]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (CID 102050376) is 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-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]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-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]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](Nc1c(-c2cc(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]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is MAJJJADMPAFCCG-NKFGGQSZSA-N. The full InChI is InChI=1S/C32H27F6N3O3/c1-3-16-15-41-9-7-17(16)12-25(41)27(22-6-8-39-24-5-4-21(44-2)14-23(22)24)40-28-26(29(42)30(28)43)18-10-19(31(33,34)35)13-20(11-18)32(36,37)38/h3-6,8,10-11,13-14,16-17,25,27,40H,1,7,9,12,15H2,2H3/t16-,17-,25+,27+/m0/s1.

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-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]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-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 615.57 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-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 102050376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).