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

C123H120F15N9O9S3 — CID 157221021

IUPACN-[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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide
SMILES[2H]C([2H])([2H])OC([2H])([2H])CN1C([2H])([2H])C([2H])([2H])C([2H])(N(C(=O)Cn2c(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([2H])c([2H])c([2H])c3n2CC(=O)N(C([2H])([2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c(C)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].[2H]c1c([2H])c(F)c(F)c(C([2H])([2H])Sc2c([2H])c(=O)c3c([2H])c([2H])c([2H])c([2H])c3n2CC(=O)N(C2CCN(CC([2H])([2H])OC([2H])([2H])[2H])CC2)C([2H])([2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c(C)c3[2H])c([2H])c2[2H])c1[2H]
InChIInChI=1S/3C41H40F5N3O3S/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;2*1-27-22-30(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/h3-17,24,27,33H,18-23,25-26H2,1-2H3;2*3-15,22-23,32H,16-21,24-26H2,1-2H3/i2D3,18D2,19D2,20D2,21D2,23D2,26D2,27D,33D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,21D2,22D,23D,24D2,26D2,32D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,21D2,22D,23D,24D2,26D2
InChIKeyASZLFAGGIKMYKX-QXDMVQJMSA-N
MW2323.99 g/mol
LogP26.37
Rot. Bonds39

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

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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide (PubChem CID 157221021) has the molecular formula C123H120F15N9O9S3 and a molecular weight of 2323.99 g/mol. Its IUPAC name is 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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-[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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide
PubChem CID157221021
Molecular FormulaC123H120F15N9O9S3
Molecular Weight2323.99 g/mol
Exact Mass2322.28
IUPAC NameN-[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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide
SMILES[2H]C([2H])([2H])OC([2H])([2H])CN1C([2H])([2H])C([2H])([2H])C([2H])(N(C(=O)Cn2c(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([2H])c([2H])c([2H])c3n2CC(=O)N(C([2H])([2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c(C)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].[2H]c1c([2H])c(F)c(F)c(C([2H])([2H])Sc2c([2H])c(=O)c3c([2H])c([2H])c([2H])c([2H])c3n2CC(=O)N(C2CCN(CC([2H])([2H])OC([2H])([2H])[2H])CC2)C([2H])([2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c(C)c3[2H])c([2H])c2[2H])c1[2H]
InChIInChI=1S/3C41H40F5N3O3S/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;2*1-27-22-30(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/h3-17,24,27,33H,18-23,25-26H2,1-2H3;2*3-15,22-23,32H,16-21,24-26H2,1-2H3/i2D3,18D2,19D2,20D2,21D2,23D2,26D2,27D,33D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,21D2,22D,23D,24D2,26D2,32D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,21D2,22D,23D,24D2,26D2
InChIKeyASZLFAGGIKMYKX-QXDMVQJMSA-N
XLogP26.37
TPSA164.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002323.99
LogP ≤ 526.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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

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Related Compounds

Rilapladib
CID 9918381
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-ethyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride
CID 44536370
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6-(piperidin-1-ylmethyl)quinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;hydrochloride
CID 44536372
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-hydroxy-1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide
CID 44536431
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 44536568
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide
CID 134133827
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpyrrolidin-3-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 10122748
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[7-[4-(trifluoromethyl)phenyl]heptyl]acetamide
CID 10122934
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 10129567
2-[7-(diethylaminomethyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 10129665
N-[2-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-(4-methylphenyl)phenyl]methyl]acetamide
CID 10146084
tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate
CID 10147161

Frequently Asked Questions

What is the IUPAC name of 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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide?
The IUPAC name of 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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide (CID 157221021) is 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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide.
What is the SMILES notation for 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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide?
The canonical SMILES for 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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide is [2H]C([2H])([2H])OC([2H])([2H])CN1C([2H])([2H])C([2H])([2H])C([2H])(N(C(=O)Cn2c(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([2H])c([2H])c([2H])c3n2CC(=O)N(C([2H])([2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c(C)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].[2H]c1c([2H])c(F)c(F)c(C([2H])([2H])Sc2c([2H])c(=O)c3c([2H])c([2H])c([2H])c([2H])c3n2CC(=O)N(C2CCN(CC([2H])([2H])OC([2H])([2H])[2H])CC2)C([2H])([2H])c2c([2H])c([2H])c(-c3c([2H])c([2H])c(C(F)(F)F)c(C)c3[2H])c([2H])c2[2H])c1[2H].
What is the InChIKey of 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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide?
The InChIKey is ASZLFAGGIKMYKX-QXDMVQJMSA-N. The full InChI is InChI=1S/3C41H40F5N3O3S/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;2*1-27-22-30(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/h3-17,24,27,33H,18-23,25-26H2,1-2H3;2*3-15,22-23,32H,16-21,24-26H2,1-2H3/i2D3,18D2,19D2,20D2,21D2,23D2,26D2,27D,33D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,21D2,22D,23D,24D2,26D2,32D;2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,21D2,22D,23D,24D2,26D2.
What are the key properties of 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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide?
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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide has a molecular weight of 2323.99 g/mol, XLogP of 26.37, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-2-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-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-[3,5,6,7,8-pentadeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]acetamide is sourced from PubChem (CID 157221021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).