N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C41H40F5N3O3S — CID 58296680

About N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 58296680) has the molecular formula C41H40F5N3O3S and a molecular weight of 764.94 g/mol. Its IUPAC name is N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 58296680
• Molecular Formula: C41H40F5N3O3S
• Molecular Weight: 764.94 g/mol
• Exact Mass: 764.37
• IUPAC Name: N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: [2H]c1c(C)c([2H])c2c(=O)c([2H])c(SCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])COC)C([2H])([2H])C3([2H])[2H])c2c1[2H]
• InChI: InChI=1S/C41H40F5N3O3S/c1-27-6-15-36-34(22-27)37(50)23-39(53-26-31-4-3-5-35(42)40(31)43)49(36)25-38(51)48(33-16-18-47(19-17-33)20-21-52-2)24-28-7-9-29(10-8-28)30-11-13-32(14-12-30)41(44,45)46/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i6D,15D,16D2,17D2,18D2,19D2,20D2,22D,23D,33D
• InChIKey: OFMADAIAFCALSE-FQWOFJRMSA-N
• XLogP: 8.71
• TPSA: 54.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.94
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 58296680) is N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]c1c(C)c([2H])c2c(=O)c([2H])c(SCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])COC)C([2H])([2H])C3([2H])[2H])c2c1[2H].

What is the InChIKey of N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is OFMADAIAFCALSE-FQWOFJRMSA-N. The full InChI is InChI=1S/C41H40F5N3O3S/c1-27-6-15-36-34(22-27)37(50)23-39(53-26-31-4-3-5-35(42)40(31)43)49(36)25-38(51)48(33-16-18-47(19-17-33)20-21-52-2)24-28-7-9-29(10-8-28)30-11-13-32(14-12-30)41(44,45)46/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i6D,15D,16D2,17D2,18D2,19D2,20D2,22D,23D,33D.

What are the key properties of N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 764.94 g/mol, XLogP of 8.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58296680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).