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

C41H40F5N3O3S — CID 58296702

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-[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 (PubChem CID 58296702) has the molecular formula C41H40F5N3O3S and a molecular weight of 766.95 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58296702
• Molecular Formula: C41H40F5N3O3S
• Molecular Weight: 766.95 g/mol
• Exact Mass: 766.38
• IUPAC Name: 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
• 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]
• InChI: InChI=1S/C41H40F5N3O3S/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/h3-17,24,27,33H,18-23,25-26H2,1-2H3/i2D3,18D2,19D2,20D2,21D2,23D2,26D2,27D,33D
• InChIKey: PVEZMTFVMOQFGL-LKXHIABWSA-N
• XLogP: 8.96
• TPSA: 54.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.95
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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?

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 (CID 58296702) 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.

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?

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 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].

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?

The InChIKey is PVEZMTFVMOQFGL-LKXHIABWSA-N. The full InChI is InChI=1S/C41H40F5N3O3S/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/h3-17,24,27,33H,18-23,25-26H2,1-2H3/i2D3,18D2,19D2,20D2,21D2,23D2,26D2,27D,33D.

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-[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 has a molecular weight of 766.95 g/mol, XLogP of 8.96, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 58296702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).