3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione

C31H26F6N4O2 — CID 102436489

About 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 102436489) has the molecular formula C31H26F6N4O2 and a molecular weight of 600.56 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 102436489
• Molecular Formula: C31H26F6N4O2
• Molecular Weight: 600.56 g/mol
• Exact Mass: 600.20
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: C=CC1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccccc12
• InChI: InChI=1S/C31H26F6N4O2/c1-2-16-15-41-10-8-17(16)11-24(41)25(22-7-9-38-23-6-4-3-5-21(22)23)40-27-26(28(42)29(27)43)39-20-13-18(30(32,33)34)12-19(14-20)31(35,36)37/h2-7,9,12-14,16-17,24-25,39-40H,1,8,10-11,15H2/t16?,17-,24-,25-/m0/s1
• InChIKey: FWJUZWUOETZTNW-XLUHTNCYSA-N
• XLogP: 6.66
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
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)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione (CID 102436489) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione is C=CC1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccccc12.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is FWJUZWUOETZTNW-XLUHTNCYSA-N. The full InChI is InChI=1S/C31H26F6N4O2/c1-2-16-15-41-10-8-17(16)11-24(41)25(22-7-9-38-23-6-4-3-5-21(22)23)40-27-26(28(42)29(27)43)39-20-13-18(30(32,33)34)12-19(14-20)31(35,36)37/h2-7,9,12-14,16-17,24-25,39-40H,1,8,10-11,15H2/t16?,17-,24-,25-/m0/s1.

What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 600.56 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 102436489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).