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-methoxyethyl)piperidin-4-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

C82H80F10N6O6S2 — CID 160636983

IUPAC2,2-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-methoxyethyl)piperidin-4-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
SMILES[2H]C([2H])(Sc1cc(=O)c2ccccc2n1C([2H])([2H])C(=O)N(C([2H])(C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1([2H])C([2H])([2H])C([2H])([2H])N(CCOC)C([2H])([2H])C1([2H])[2H])c1cccc(F)c1F.[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]
InChIInChI=1S/2C41H40F5N3O3S/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;1-27-22-29(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/h3-17,24,27,33H,18-23,25-26H2,1-2H3;3-15,22-23,33H,16-21,24-26H2,1-2H3/i18D2,19D2,20D2,21D2,25D2,26D2,27D,33D;3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,22D,23D,24D2,25D2,26D2,33D
InChIKeyRIQWOBFXUOUGDS-MHFPNOQNSA-N
MW1543.96 g/mol
LogP17.66
Rot. Bonds24

About 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-methoxyethyl)piperidin-4-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

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-methoxyethyl)piperidin-4-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 160636983) has the molecular formula C82H80F10N6O6S2 and a molecular weight of 1543.96 g/mol. Its IUPAC name is 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-methoxyethyl)piperidin-4-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.

Molecular Properties

Compound Name2,2-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-methoxyethyl)piperidin-4-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 CID160636983
Molecular FormulaC82H80F10N6O6S2
Molecular Weight1543.96 g/mol
Exact Mass1542.82
IUPAC Name2,2-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-methoxyethyl)piperidin-4-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
SMILES[2H]C([2H])(Sc1cc(=O)c2ccccc2n1C([2H])([2H])C(=O)N(C([2H])(C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1([2H])C([2H])([2H])C([2H])([2H])N(CCOC)C([2H])([2H])C1([2H])[2H])c1cccc(F)c1F.[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]
InChIInChI=1S/2C41H40F5N3O3S/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;1-27-22-29(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/h3-17,24,27,33H,18-23,25-26H2,1-2H3;3-15,22-23,33H,16-21,24-26H2,1-2H3/i18D2,19D2,20D2,21D2,25D2,26D2,27D,33D;3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D2,17D2,18D2,19D2,22D,23D,24D2,25D2,26D2,33D
InChIKeyRIQWOBFXUOUGDS-MHFPNOQNSA-N
XLogP17.66
TPSA109.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.96
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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-methoxyethyl)piperidin-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methoxyethyl)piperidin-4-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?
The IUPAC name of 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-methoxyethyl)piperidin-4-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 (CID 160636983) is 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-methoxyethyl)piperidin-4-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.
What is the SMILES notation for 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-methoxyethyl)piperidin-4-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?
The canonical SMILES for 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-methoxyethyl)piperidin-4-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 is [2H]C([2H])(Sc1cc(=O)c2ccccc2n1C([2H])([2H])C(=O)N(C([2H])(C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1([2H])C([2H])([2H])C([2H])([2H])N(CCOC)C([2H])([2H])C1([2H])[2H])c1cccc(F)c1F.[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-[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-methoxyethyl)piperidin-4-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?
The InChIKey is RIQWOBFXUOUGDS-MHFPNOQNSA-N. The full InChI is InChI=1S/2C41H40F5N3O3S/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;1-27-22-29(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/h3-17,24,27,33H,18-23,25-26H2,1-2H3;3-15,22-23,33H,16-21,24-26H2,1-2H3/i18D2,19D2,20D2,21D2,25D2,26D2,27D,33D;3D,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-[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-methoxyethyl)piperidin-4-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?
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-methoxyethyl)piperidin-4-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 1543.96 g/mol, XLogP of 17.66, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methoxyethyl)piperidin-4-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 is sourced from PubChem (CID 160636983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).