2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C40H38F5N3O3S — CID 53237346

IUPAC2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES[2H]C([2H])(COC)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3/i21D2,25D2
InChIKeyNNBGCSGCRSCFEA-BKBODRMFSA-N
MW739.84 g/mol
LogP8.40
Rot. Bonds12

About 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 53237346) has the molecular formula C40H38F5N3O3S and a molecular weight of 739.84 g/mol. Its IUPAC name is 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID53237346
Molecular FormulaC40H38F5N3O3S
Molecular Weight739.84 g/mol
Exact Mass739.28
IUPAC Name2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES[2H]C([2H])(COC)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3/i21D2,25D2
InChIKeyNNBGCSGCRSCFEA-BKBODRMFSA-N
XLogP8.40
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.84
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 53237346) is 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]C([2H])(COC)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C([2H])([2H])n2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.
What is the InChIKey of 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is NNBGCSGCRSCFEA-BKBODRMFSA-N. The full InChI is InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3/i21D2,25D2.
What are the key properties of 2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2,2-dideuterio-N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 739.84 g/mol, XLogP of 8.40, 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-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 53237346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).