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

C41H40F5N3O3S — CID 58297041

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

2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide (PubChem CID 58297041) has the molecular formula C41H40F5N3O3S and a molecular weight of 760.91 g/mol. Its IUPAC name is 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide
• PubChem CID: 58297041
• Molecular Formula: C41H40F5N3O3S
• Molecular Weight: 760.91 g/mol
• Exact Mass: 760.34
• IUPAC Name: 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide
• SMILES: [2H]c1c(C)c([2H])c2c(c1[2H])c(=O)c([2H])c(SCc1cccc(F)c1F)n2C([2H])([2H])C(=O)N(C1CCN(CCOC([2H])([2H])[2H])CC1)C([2H])([2H])c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C41H40F5N3O3S/c1-27-6-15-34-36(22-27)49(39(23-37(34)50)53-26-31-4-3-5-35(42)40(31)43)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/i2D3,6D,15D,22D,23D,24D2,25D2
• InChIKey: YMQQCUVRXARUAB-KHRPNBRTSA-N
• XLogP: 8.71
• TPSA: 54.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.91
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide (CID 58297041) is 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide.

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

The canonical SMILES for 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide is [2H]c1c(C)c([2H])c2c(c1[2H])c(=O)c([2H])c(SCc1cccc(F)c1F)n2C([2H])([2H])C(=O)N(C1CCN(CCOC([2H])([2H])[2H])CC1)C([2H])([2H])c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is YMQQCUVRXARUAB-KHRPNBRTSA-N. The full InChI is InChI=1S/C41H40F5N3O3S/c1-27-6-15-34-36(22-27)49(39(23-37(34)50)53-26-31-4-3-5-35(42)40(31)43)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/i2D3,6D,15D,22D,23D,24D2,25D2.

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

2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide has a molecular weight of 760.91 g/mol, XLogP of 8.71, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 58297041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).