2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide

C27H25ClF3N3O — CID 68702720

About 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide (PubChem CID 68702720) has the molecular formula C27H25ClF3N3O and a molecular weight of 499.96 g/mol. Its IUPAC name is 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 68702720
• Molecular Formula: C27H25ClF3N3O
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.16
• IUPAC Name: 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide
• SMILES: C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccnc2ccccc12
• InChI: InChI=1S/C27H25ClF3N3O/c1-2-16-15-34-13-11-17(16)14-23(34)25(19-10-12-32-22-9-4-3-6-18(19)22)33-26(35)20-7-5-8-21(24(20)28)27(29,30)31/h2-10,12,16-17,23,25H,1,11,13-15H2,(H,33,35)/t16?,17?,23-,25-/m0/s1
• InChIKey: WLMWYHBIMWQATN-AYCGSUNYSA-N
• XLogP: 6.27
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide (CID 68702720) is 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide is C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccnc2ccccc12.

What is the InChIKey of 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is WLMWYHBIMWQATN-AYCGSUNYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O/c1-2-16-15-34-13-11-17(16)14-23(34)25(19-10-12-32-22-9-4-3-6-18(19)22)33-26(35)20-7-5-8-21(24(20)28)27(29,30)31/h2-10,12,16-17,23,25H,1,11,13-15H2,(H,33,35)/t16?,17?,23-,25-/m0/s1.

What are the key properties of 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide?

2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 499.96 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68702720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).