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-(1,1,2,2-tetradeuterio-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 58297002

About 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-(1,1,2,2-tetradeuterio-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

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-(1,1,2,2-tetradeuterio-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 58297002) has the molecular formula C41H40F5N3O3S and a molecular weight of 782.04 g/mol. Its IUPAC name is 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-(1,1,2,2-tetradeuterio-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: 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-(1,1,2,2-tetradeuterio-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: 58297002
• Molecular Formula: C41H40F5N3O3S
• Molecular Weight: 782.04 g/mol
• Exact Mass: 781.47
• IUPAC Name: 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-(1,1,2,2-tetradeuterio-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])c3n2CC(=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(C([2H])([2H])C([2H])([2H])OC)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,16D2,17D2,18D2,19D2,20D2,21D2,22D,23D,24D2,26D2,33D
• InChIKey: UODUSGMSZUPIMJ-WAXFOMAUSA-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	782.04
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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-(1,1,2,2-tetradeuterio-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 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-(1,1,2,2-tetradeuterio-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 58297002) is 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-(1,1,2,2-tetradeuterio-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 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-(1,1,2,2-tetradeuterio-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 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-(1,1,2,2-tetradeuterio-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])c3n2CC(=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(C([2H])([2H])C([2H])([2H])OC)C([2H])([2H])C2([2H])[2H])c1[2H].

What is the InChIKey of 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-(1,1,2,2-tetradeuterio-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-WAXFOMAUSA-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,16D2,17D2,18D2,19D2,20D2,21D2,22D,23D,24D2,26D2,33D.

What are the key properties of 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-(1,1,2,2-tetradeuterio-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?

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-(1,1,2,2-tetradeuterio-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 782.04 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 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-(1,1,2,2-tetradeuterio-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 58297002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).