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

C122H120F15N9O9S3 — CID 161312476

IUPAC2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide
SMILES[2H]C([2H])([2H])OCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]C1=C(SC([2H])([2H])c2c([2H])c([2H])c([2H])c(F)c2F)N(C([2H])([2H])C(=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(CCOC([2H])([2H])[2H])CC2)c2c([2H])c([2H])c(C)c([2H])c2C1O.[2H]c1cc2c(=O)c([2H])c(SCc3c([2H])c([2H])c([2H])c(F)c3F)n(C([2H])([2H])C(=O)N(Cc3c([2H])c([2H])c(-c4c([2H])c([2H])c(C(F)(F)F)c([2H])c4[2H])c([2H])c3C)C3([2H])C([2H])([2H])C([2H])([2H])N(CCOC([2H])([2H])[2H])C([2H])([2H])C3([2H])[2H])c2c([2H])c1[2H]
InChIInChI=1S/C41H40F5N3O3S.C41H42F5N3O3S.C40H38F5N3O3S/c1-27-22-29(28-12-14-32(15-13-28)41(44,45)46)10-11-30(27)24-48(33-16-18-47(19-17-33)20-21-52-2)38(51)25-49-36-9-4-3-7-34(36)37(50)23-39(49)53-26-31-6-5-8-35(42)40(31)43;1-27-6-15-36-34(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;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;3-15,22-23,33,37,50H,16-21,24-26H2,1-2H3;2-16,23,32H,17-22,24-26H2,1H3/i2D3,3D,4D,5D,6D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,22D,23D,25D2,33D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,22D,23D,25D2,26D2;1D3,25D2,26D2
InChIKeyVJBMILTUFOTNOC-JBLXHSLLSA-N
MW2294.87 g/mol
LogP25.83
Rot. Bonds39

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

2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide (PubChem CID 161312476) has the molecular formula C122H120F15N9O9S3 and a molecular weight of 2294.87 g/mol. Its IUPAC name is 2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide
PubChem CID161312476
Molecular FormulaC122H120F15N9O9S3
Molecular Weight2294.87 g/mol
Exact Mass2293.17
IUPAC Name2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide
SMILES[2H]C([2H])([2H])OCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]C1=C(SC([2H])([2H])c2c([2H])c([2H])c([2H])c(F)c2F)N(C([2H])([2H])C(=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(CCOC([2H])([2H])[2H])CC2)c2c([2H])c([2H])c(C)c([2H])c2C1O.[2H]c1cc2c(=O)c([2H])c(SCc3c([2H])c([2H])c([2H])c(F)c3F)n(C([2H])([2H])C(=O)N(Cc3c([2H])c([2H])c(-c4c([2H])c([2H])c(C(F)(F)F)c([2H])c4[2H])c([2H])c3C)C3([2H])C([2H])([2H])C([2H])([2H])N(CCOC([2H])([2H])[2H])C([2H])([2H])C3([2H])[2H])c2c([2H])c1[2H]
InChIInChI=1S/C41H40F5N3O3S.C41H42F5N3O3S.C40H38F5N3O3S/c1-27-22-29(28-12-14-32(15-13-28)41(44,45)46)10-11-30(27)24-48(33-16-18-47(19-17-33)20-21-52-2)38(51)25-49-36-9-4-3-7-34(36)37(50)23-39(49)53-26-31-6-5-8-35(42)40(31)43;1-27-6-15-36-34(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;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;3-15,22-23,33,37,50H,16-21,24-26H2,1-2H3;2-16,23,32H,17-22,24-26H2,1H3/i2D3,3D,4D,5D,6D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,22D,23D,25D2,33D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,22D,23D,25D2,26D2;1D3,25D2,26D2
InChIKeyVJBMILTUFOTNOC-JBLXHSLLSA-N
XLogP25.83
TPSA165.81 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002294.87
LogP ≤ 525.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide?
The IUPAC name of 2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide (CID 161312476) is 2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide is [2H]C([2H])([2H])OCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]C1=C(SC([2H])([2H])c2c([2H])c([2H])c([2H])c(F)c2F)N(C([2H])([2H])C(=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(CCOC([2H])([2H])[2H])CC2)c2c([2H])c([2H])c(C)c([2H])c2C1O.[2H]c1cc2c(=O)c([2H])c(SCc3c([2H])c([2H])c([2H])c(F)c3F)n(C([2H])([2H])C(=O)N(Cc3c([2H])c([2H])c(-c4c([2H])c([2H])c(C(F)(F)F)c([2H])c4[2H])c([2H])c3C)C3([2H])C([2H])([2H])C([2H])([2H])N(CCOC([2H])([2H])[2H])C([2H])([2H])C3([2H])[2H])c2c([2H])c1[2H].
What is the InChIKey of 2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide?
The InChIKey is VJBMILTUFOTNOC-JBLXHSLLSA-N. The full InChI is InChI=1S/C41H40F5N3O3S.C41H42F5N3O3S.C40H38F5N3O3S/c1-27-22-29(28-12-14-32(15-13-28)41(44,45)46)10-11-30(27)24-48(33-16-18-47(19-17-33)20-21-52-2)38(51)25-49-36-9-4-3-7-34(36)37(50)23-39(49)53-26-31-6-5-8-35(42)40(31)43;1-27-6-15-36-34(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;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;3-15,22-23,33,37,50H,16-21,24-26H2,1-2H3;2-16,23,32H,17-22,24-26H2,1H3/i2D3,3D,4D,5D,6D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,22D,23D,25D2,33D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,22D,23D,25D2,26D2;1D3,25D2,26D2.
What are the key properties of 2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide?
2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide has a molecular weight of 2294.87 g/mol, XLogP of 25.83, 39 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,6,7,8-tetradeuterio-4-oxo-2-[(2,3,4-trideuterio-5,6-difluorophenyl)methylsulfanyl]quinolin-1-yl]-N-[[2,3,5-trideuterio-6-methyl-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-hydroxy-6-methyl-4H-quinolin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 161312476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).