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

C32H28F6N4O3 — CID 86695994

About 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R)-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)anilino]-4-[[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 86695994) has the molecular formula C32H28F6N4O3 and a molecular weight of 630.59 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R)-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)anilino]-4-[[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 86695994
• Molecular Formula: C32H28F6N4O3
• Molecular Weight: 630.59 g/mol
• Exact Mass: 630.21
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: C=CC1CN2CCC1C[C@@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C32H28F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h3-6,8,11-14,16-17,25-26,40-41H,1,7,9-10,15H2,2H3/t16?,17?,25-,26+/m1/s1
• InChIKey: RWVDHFLTDHDJKH-IWNARSAPSA-N
• XLogP: 6.67
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.59
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-[(2R)-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)anilino]-4-[[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (CID 86695994) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R)-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)anilino]-4-[[(S)-[(2R)-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)anilino]-4-[[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione is C=CC1CN2CCC1C[C@@H]2[C@@H](Nc1c(Nc2cc(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)anilino]-4-[[(S)-[(2R)-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 RWVDHFLTDHDJKH-IWNARSAPSA-N. The full InChI is InChI=1S/C32H28F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h3-6,8,11-14,16-17,25-26,40-41H,1,7,9-10,15H2,2H3/t16?,17?,25-,26+/m1/s1.

What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R)-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)anilino]-4-[[(S)-[(2R)-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 630.59 g/mol, XLogP of 6.67, 8 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)anilino]-4-[[(S)-[(2R)-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 86695994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).