2,2-dideuterio-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-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

C41H40F5N3O3S — CID 58296753

About 2,2-dideuterio-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-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

2,2-dideuterio-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-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 (PubChem CID 58296753) has the molecular formula C41H40F5N3O3S and a molecular weight of 780.03 g/mol. Its IUPAC name is 2,2-dideuterio-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-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.

Molecular Properties

• Compound Name: 2,2-dideuterio-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-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
• PubChem CID: 58296753
• Molecular Formula: C41H40F5N3O3S
• Molecular Weight: 780.03 g/mol
• Exact Mass: 779.46
• IUPAC Name: 2,2-dideuterio-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-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
• SMILES: [2H]c1c([2H])c(F)c(F)c(C([2H])([2H])Sc2c([2H])c(=O)c3c([2H])c([2H])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])c2C)C2([2H])C([2H])([2H])C([2H])([2H])N(CCOC)C([2H])([2H])C2([2H])[2H])c1[2H]
• InChI: InChI=1S/C41H40F5N3O3S/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/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,22D,23D,24D2,25D2,26D2,33D
• InChIKey: UODUSGMSZUPIMJ-QNBDFAQPSA-N
• XLogP: 8.71
• TPSA: 54.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.03
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-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-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?

The IUPAC name of 2,2-dideuterio-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-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 58296753) is 2,2-dideuterio-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-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.

What is the SMILES notation for 2,2-dideuterio-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-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?

The canonical SMILES for 2,2-dideuterio-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-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 is [2H]c1c([2H])c(F)c(F)c(C([2H])([2H])Sc2c([2H])c(=O)c3c([2H])c([2H])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])c2C)C2([2H])C([2H])([2H])C([2H])([2H])N(CCOC)C([2H])([2H])C2([2H])[2H])c1[2H].

What is the InChIKey of 2,2-dideuterio-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-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?

The InChIKey is UODUSGMSZUPIMJ-QNBDFAQPSA-N. The full InChI is InChI=1S/C41H40F5N3O3S/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/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,22D,23D,24D2,25D2,26D2,33D.

What are the key properties of 2,2-dideuterio-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-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?

2,2-dideuterio-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-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 has a molecular weight of 780.03 g/mol, XLogP of 8.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-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-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 is sourced from PubChem (CID 58296753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).