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

C121H116F15N9O9S3 — CID 159488893

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

2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 159488893) has the molecular formula C121H116F15N9O9S3 and a molecular weight of 2266.76 g/mol. Its IUPAC name is 2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 159488893
• Molecular Formula: C121H116F15N9O9S3
• Molecular Weight: 2266.76 g/mol
• Exact Mass: 2265.06
• IUPAC Name: 2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: [2H]C([2H])([2H])OCC([2H])([2H])N1C([2H])([2H])C([2H])([2H])C([2H])(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)C([2H])([2H])C1([2H])[2H].[2H]C([2H])([2H])OCC([2H])([2H])N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]c1c([2H])c(F)c(F)c(CSc2c([2H])c(=O)c3c([2H])c([2H])c([2H])c([2H])c3n2C([2H])([2H])C(=O)N(Cc2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c(C)c3[2H])c([2H])c2[2H])C2CCN(C([2H])([2H])COC([2H])([2H])[2H])CC2)c1[2H]
• InChI: InChI=1S/C41H40F5N3O3S.2C40H38F5N3O3S/c1-27-22-30(14-15-34(27)41(44,45)46)29-12-10-28(11-13-29)24-48(32-16-18-47(19-17-32)20-21-52-2)38(51)25-49-36-9-4-3-7-33(36)37(50)23-39(49)53-26-31-6-5-8-35(42)40(31)43;2*1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h3-15,22-23,32H,16-21,24-26H2,1-2H3;2*2-16,23,32H,17-22,24-26H2,1H3/i2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,20D2,22D,23D,25D2;1D3,17D2,18D2,19D2,20D2,21D2,25D2,32D;1D3,21D2,25D2
• InChIKey: LXXWXNVUKCQAOZ-BCRMGUGOSA-N
• XLogP: 25.50
• TPSA: 164.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.76
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 159488893) is 2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]C([2H])([2H])OCC([2H])([2H])N1C([2H])([2H])C([2H])([2H])C([2H])(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)C([2H])([2H])C1([2H])[2H].[2H]C([2H])([2H])OCC([2H])([2H])N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]c1c([2H])c(F)c(F)c(CSc2c([2H])c(=O)c3c([2H])c([2H])c([2H])c([2H])c3n2C([2H])([2H])C(=O)N(Cc2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c(C)c3[2H])c([2H])c2[2H])C2CCN(C([2H])([2H])COC([2H])([2H])[2H])CC2)c1[2H].

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

The InChIKey is LXXWXNVUKCQAOZ-BCRMGUGOSA-N. The full InChI is InChI=1S/C41H40F5N3O3S.2C40H38F5N3O3S/c1-27-22-30(14-15-34(27)41(44,45)46)29-12-10-28(11-13-29)24-48(32-16-18-47(19-17-32)20-21-52-2)38(51)25-49-36-9-4-3-7-33(36)37(50)23-39(49)53-26-31-6-5-8-35(42)40(31)43;2*1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h3-15,22-23,32H,16-21,24-26H2,1-2H3;2*2-16,23,32H,17-22,24-26H2,1H3/i2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,20D2,22D,23D,25D2;1D3,17D2,18D2,19D2,20D2,21D2,25D2,32D;1D3,21D2,25D2.

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

2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 2266.76 g/mol, XLogP of 25.50, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 159488893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).