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

C41H40F5N3O3S — CID 58296999

IUPAC2-[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
SMILES[2H]c1c(C)c([2H])c2c(=O)c([2H])c(SC([2H])([2H])c3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3CCN(CCOC([2H])([2H])[2H])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,22D,23D,26D2
InChIKeyOFMADAIAFCALSE-XGFOBLCJSA-N
MW758.90 g/mol
LogP8.71
Rot. Bonds13

About 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

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 (PubChem CID 58296999) has the molecular formula C41H40F5N3O3S and a molecular weight of 758.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58296999
Molecular FormulaC41H40F5N3O3S
Molecular Weight758.90 g/mol
Exact Mass758.33
IUPAC Name2-[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
SMILES[2H]c1c(C)c([2H])c2c(=O)c([2H])c(SC([2H])([2H])c3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3CCN(CCOC([2H])([2H])[2H])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,22D,23D,26D2
InChIKeyOFMADAIAFCALSE-XGFOBLCJSA-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 ≤ 500758.90
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c(C)c([2H])c2c(=O)c([2H])c(SC([2H])([2H])c3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3CCN(CCOC([2H])([2H])[2H])CC3)c2c1[2H].
What is the InChIKey of 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?
The InChIKey is OFMADAIAFCALSE-XGFOBLCJSA-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,22D,23D,26D2.
What are the key properties of 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?
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 has a molecular weight of 758.90 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 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 is sourced from PubChem (CID 58296999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).