N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide

C29H29F6N3OS — CID 102475718

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide (PubChem CID 102475718) has the molecular formula C29H29F6N3OS and a molecular weight of 581.63 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide
• PubChem CID: 102475718
• Molecular Formula: C29H29F6N3OS
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.19
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2C(C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C29H29F6N3OS/c1-3-16-15-38-9-7-17(16)10-25(38)26(22-6-8-36-24-5-4-21(39-2)14-23(22)24)27(40)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h4-6,8,11-14,16-17,25-26H,3,7,9-10,15H2,1-2H3,(H,37,40)/t16-,17-,25+,26?/m0/s1
• InChIKey: JLQCQKFEWNZGFP-MEDGPZEZSA-N
• XLogP: 7.92
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide (CID 102475718) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide.

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

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide is CC[C@H]1CN2CC[C@H]1C[C@@H]2C(C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.

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

The InChIKey is JLQCQKFEWNZGFP-MEDGPZEZSA-N. The full InChI is InChI=1S/C29H29F6N3OS/c1-3-16-15-38-9-7-17(16)10-25(38)26(22-6-8-36-24-5-4-21(39-2)14-23(22)24)27(40)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h4-6,8,11-14,16-17,25-26H,3,7,9-10,15H2,1-2H3,(H,37,40)/t16-,17-,25+,26?/m0/s1.

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

N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide has a molecular weight of 581.63 g/mol, XLogP of 7.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)ethanethioamide is sourced from PubChem (CID 102475718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).