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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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 158386528

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

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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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 158386528) has the molecular formula C121H116F15N9O9S3 and a molecular weight of 2260.72 g/mol. Its IUPAC name is 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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: 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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: 158386528
• Molecular Formula: C121H116F15N9O9S3
• Molecular Weight: 2260.72 g/mol
• Exact Mass: 2259.03
• IUPAC Name: 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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)Cn2c(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)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]c1c([2H])c(F)c(F)c(CSc2c([2H])c(=O)c3c([2H])c(C)c([2H])c([2H])c3n2CC(=O)N(Cc2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c([2H])c3[2H])c([2H])c2[2H])C2CCN(C([2H])([2H])COC([2H])([2H])[2H])CC2)c1[2H]
• InChI: InChI=1S/C41H40F5N3O3S.2C40H38F5N3O3S/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;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/h3-15,22-23,33H,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;1D3,17D2,18D2,19D2,20D2,21D2,32D;1D3,21D2
• InChIKey: GWLACKAWYUOEHG-QBRGCBRNSA-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	2260.72
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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 158386528) is 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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)Cn2c(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)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]c1c([2H])c(F)c(F)c(CSc2c([2H])c(=O)c3c([2H])c(C)c([2H])c([2H])c3n2CC(=O)N(Cc2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c([2H])c3[2H])c([2H])c2[2H])C2CCN(C([2H])([2H])COC([2H])([2H])[2H])CC2)c1[2H].

What is the InChIKey of 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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 GWLACKAWYUOEHG-QBRGCBRNSA-N. The full InChI is InChI=1S/C41H40F5N3O3S.2C40H38F5N3O3S/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;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/h3-15,22-23,33H,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;1D3,17D2,18D2,19D2,20D2,21D2,32D;1D3,21D2.

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

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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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 2260.72 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 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;N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-6-methyl-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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 158386528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).