(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide

C35H39F6N5O2S — CID 102292366

About (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide

(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide (PubChem CID 102292366) has the molecular formula C35H39F6N5O2S and a molecular weight of 707.79 g/mol. Its IUPAC name is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide
• PubChem CID: 102292366
• Molecular Formula: C35H39F6N5O2S
• Molecular Weight: 707.79 g/mol
• Exact Mass: 707.27
• IUPAC Name: (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide
• SMILES: C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)C)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C35H39F6N5O2S/c1-6-19-18-46-12-10-20(19)13-28(46)29(25-9-11-42-27-8-7-24(48-5)17-26(25)27)44-31(47)30(33(2,3)4)45-32(49)43-23-15-21(34(36,37)38)14-22(16-23)35(39,40)41/h6-9,11,14-17,19-20,28-30H,1,10,12-13,18H2,2-5H3,(H,44,47)(H2,43,45,49)/t19?,20?,28-,29-,30+/m0/s1
• InChIKey: FOTOPDIZEWZLSC-YBFQJOJUSA-N
• XLogP: 7.74
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.79
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide (CID 102292366) is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide is C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)C)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide?

The InChIKey is FOTOPDIZEWZLSC-YBFQJOJUSA-N. The full InChI is InChI=1S/C35H39F6N5O2S/c1-6-19-18-46-12-10-20(19)13-28(46)29(25-9-11-42-27-8-7-24(48-5)17-26(25)27)44-31(47)30(33(2,3)4)45-32(49)43-23-15-21(34(36,37)38)14-22(16-23)35(39,40)41/h6-9,11,14-17,19-20,28-30H,1,10,12-13,18H2,2-5H3,(H,44,47)(H2,43,45,49)/t19?,20?,28-,29-,30+/m0/s1.

What are the key properties of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide?

(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide has a molecular weight of 707.79 g/mol, XLogP of 7.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 102292366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).