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

C41H40F5N3O3S — CID 58296857

IUPACN-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide
SMILES[2H]c1c(C)c([2H])c2c(=O)c([2H])c(SC([2H])([2H])c3cccc(F)c3F)n(CC(=O)N(C3CCN(CC([2H])([2H])OC([2H])([2H])[2H])CC3)C([2H])([2H])c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1[2H]
InChIInChI=1S/C41H40F5N3O3S/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/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i2D3,6D,15D,21D2,22D,23D,24D2,26D2
InChIKeyOFMADAIAFCALSE-QWTKEBBQSA-N
MW762.93 g/mol
LogP8.71
Rot. Bonds13

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

N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide (PubChem CID 58296857) has the molecular formula C41H40F5N3O3S and a molecular weight of 762.93 g/mol. Its IUPAC name is N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide
PubChem CID58296857
Molecular FormulaC41H40F5N3O3S
Molecular Weight762.93 g/mol
Exact Mass762.35
IUPAC NameN-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide
SMILES[2H]c1c(C)c([2H])c2c(=O)c([2H])c(SC([2H])([2H])c3cccc(F)c3F)n(CC(=O)N(C3CCN(CC([2H])([2H])OC([2H])([2H])[2H])CC3)C([2H])([2H])c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1[2H]
InChIInChI=1S/C41H40F5N3O3S/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/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i2D3,6D,15D,21D2,22D,23D,24D2,26D2
InChIKeyOFMADAIAFCALSE-QWTKEBBQSA-N
XLogP8.71
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.93
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58296999
N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(2,2-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58296669
2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide
CID 58297041
2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-(1,1,2,2-tetradeuterio-2-methoxyethyl)piperidin-4-yl]acetamide
CID 58296909
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-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;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-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-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 158386526
2,2-dideuterio-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[1-[2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58296980
N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58296959
N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,7,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58296680
N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-4-oxoquinolin-1-yl]-N-[1-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-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-[1,1-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-[1,1-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
CID 160924692
N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[1-(2-methoxyethyl)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]acetamide
CID 58296780
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
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-methoxyethyl)piperidin-4-yl]acetamide;N-[1-(2,2-dideuterio-2-methoxyethyl)piperidin-4-yl]-N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3,4-trideuterio-5,6-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide;N-[dideuterio-[2,3,5-trideuterio-6-methyl-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-methoxyethyl)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 159738416

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide?
The IUPAC name of N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide (CID 58296857) is N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide.
What is the SMILES notation for N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide?
The canonical SMILES for N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide is [2H]c1c(C)c([2H])c2c(=O)c([2H])c(SC([2H])([2H])c3cccc(F)c3F)n(CC(=O)N(C3CCN(CC([2H])([2H])OC([2H])([2H])[2H])CC3)C([2H])([2H])c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1[2H].
What is the InChIKey of N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide?
The InChIKey is OFMADAIAFCALSE-QWTKEBBQSA-N. The full InChI is InChI=1S/C41H40F5N3O3S/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/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i2D3,6D,15D,21D2,22D,23D,24D2,26D2.
What are the key properties of N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide?
N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide has a molecular weight of 762.93 g/mol, XLogP of 8.71, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,2-dideuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[3,5,7,8-tetradeuterio-2-[dideuterio-(2,3-difluorophenyl)methyl]sulfanyl-6-methyl-4-oxoquinolin-1-yl]acetamide is sourced from PubChem (CID 58296857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).