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

C122H118F15N9O9S3 — CID 159654104

IUPAC2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]C([2H])([2H])OC([2H])([2H])CN1C([2H])([2H])C([2H])([2H])C([2H])(N(C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3cccc(F)c3F)cc(=O)c3ccccc32)C([2H])(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C([2H])([2H])C1([2H])[2H].[2H]c1c([2H])c(F)c(F)c(C([2H])([2H])Sc2c([2H])c(=O)c3c([2H])c(C)c([2H])c([2H])c3n2C([2H])([2H])C(=O)N(C([2H])([2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c([2H])c3[2H])c([2H])c2[2H])C2([2H])C([2H])([2H])C([2H])([2H])N(CC([2H])([2H])OC([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H])c1[2H]
InChIInChI=1S/2C41H40F5N3O3S.C40H38F5N3O3S/c1-27(28-10-12-29(13-11-28)30-14-16-32(17-15-30)41(44,45)46)49(33-18-20-47(21-19-33)22-23-52-2)38(51)25-48-36-9-4-3-7-34(36)37(50)24-39(48)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/h3-17,24,27,33H,18-23,25-26H2,1-2H3;3-15,22-23,33H,16-21,24-26H2,1-2H3;2-16,23,32H,17-22,24-26H2,1H3/i2D3,18D2,19D2,20D2,21D2,23D2,25D2,26D2,27D,33D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,21D2,22D,23D,24D2,25D2,26D2,33D;1D3,21D2,22D2
InChIKeyMRYMSFLUYRSRQL-JQCIXTJRSA-N
MW2296.88 g/mol
LogP26.06
Rot. Bonds39

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

2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 159654104) has the molecular formula C122H118F15N9O9S3 and a molecular weight of 2296.88 g/mol. Its IUPAC name is 2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID159654104
Molecular FormulaC122H118F15N9O9S3
Molecular Weight2296.88 g/mol
Exact Mass2295.18
IUPAC Name2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]C([2H])([2H])OC([2H])([2H])CN1C([2H])([2H])C([2H])([2H])C([2H])(N(C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3cccc(F)c3F)cc(=O)c3ccccc32)C([2H])(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C([2H])([2H])C1([2H])[2H].[2H]c1c([2H])c(F)c(F)c(C([2H])([2H])Sc2c([2H])c(=O)c3c([2H])c(C)c([2H])c([2H])c3n2C([2H])([2H])C(=O)N(C([2H])([2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c([2H])c3[2H])c([2H])c2[2H])C2([2H])C([2H])([2H])C([2H])([2H])N(CC([2H])([2H])OC([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H])c1[2H]
InChIInChI=1S/2C41H40F5N3O3S.C40H38F5N3O3S/c1-27(28-10-12-29(13-11-28)30-14-16-32(17-15-30)41(44,45)46)49(33-18-20-47(21-19-33)22-23-52-2)38(51)25-48-36-9-4-3-7-34(36)37(50)24-39(48)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/h3-17,24,27,33H,18-23,25-26H2,1-2H3;3-15,22-23,33H,16-21,24-26H2,1-2H3;2-16,23,32H,17-22,24-26H2,1H3/i2D3,18D2,19D2,20D2,21D2,23D2,25D2,26D2,27D,33D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,21D2,22D,23D,24D2,25D2,26D2,33D;1D3,21D2,22D2
InChIKeyMRYMSFLUYRSRQL-JQCIXTJRSA-N
XLogP26.06
TPSA164.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002296.88
LogP ≤ 526.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 159654104) is 2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-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-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.[2H]C([2H])([2H])OC([2H])([2H])CN1C([2H])([2H])C([2H])([2H])C([2H])(N(C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3cccc(F)c3F)cc(=O)c3ccccc32)C([2H])(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C([2H])([2H])C1([2H])[2H].[2H]c1c([2H])c(F)c(F)c(C([2H])([2H])Sc2c([2H])c(=O)c3c([2H])c(C)c([2H])c([2H])c3n2C([2H])([2H])C(=O)N(C([2H])([2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c([2H])c3[2H])c([2H])c2[2H])C2([2H])C([2H])([2H])C([2H])([2H])N(CC([2H])([2H])OC([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H])c1[2H].
What is the InChIKey of 2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is MRYMSFLUYRSRQL-JQCIXTJRSA-N. The full InChI is InChI=1S/2C41H40F5N3O3S.C40H38F5N3O3S/c1-27(28-10-12-29(13-11-28)30-14-16-32(17-15-30)41(44,45)46)49(33-18-20-47(21-19-33)22-23-52-2)38(51)25-48-36-9-4-3-7-34(36)37(50)24-39(48)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/h3-17,24,27,33H,18-23,25-26H2,1-2H3;3-15,22-23,33H,16-21,24-26H2,1-2H3;2-16,23,32H,17-22,24-26H2,1H3/i2D3,18D2,19D2,20D2,21D2,23D2,25D2,26D2,27D,33D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,21D2,22D,23D,24D2,25D2,26D2,33D;1D3,21D2,22D2.
What are the key properties of 2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2,2-dideuterio-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 2296.88 g/mol, XLogP of 26.06, 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-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;2,2-dideuterio-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 159654104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).