N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C41H40F5N3O3S — CID 58296959

IUPACN-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES[2H]c1c(C)c([2H])c2c(c1[2H])c(=O)c([2H])c(SCc1cccc(F)c1F)n2CC(=O)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C([2H])([2H])COC)CC1
InChIInChI=1S/C41H40F5N3O3S/c1-27-6-15-34-36(22-27)49(39(23-37(34)50)53-26-31-4-3-5-35(42)40(31)43)25-38(51)48(33-16-18-47(19-17-33)20-21-52-2)24-28-7-9-29(10-8-28)30-11-13-32(14-12-30)41(44,45)46/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i6D,15D,20D2,22D,23D
InChIKeyYMQQCUVRXARUAB-LXDQJTKOSA-N
MW755.88 g/mol
LogP8.71
Rot. Bonds12

About N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 58296959) has the molecular formula C41H40F5N3O3S and a molecular weight of 755.88 g/mol. Its IUPAC name is N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID58296959
Molecular FormulaC41H40F5N3O3S
Molecular Weight755.88 g/mol
Exact Mass755.31
IUPAC NameN-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILES[2H]c1c(C)c([2H])c2c(c1[2H])c(=O)c([2H])c(SCc1cccc(F)c1F)n2CC(=O)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C([2H])([2H])COC)CC1
InChIInChI=1S/C41H40F5N3O3S/c1-27-6-15-34-36(22-27)49(39(23-37(34)50)53-26-31-4-3-5-35(42)40(31)43)25-38(51)48(33-16-18-47(19-17-33)20-21-52-2)24-28-7-9-29(10-8-28)30-11-13-32(14-12-30)41(44,45)46/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i6D,15D,20D2,22D,23D
InChIKeyYMQQCUVRXARUAB-LXDQJTKOSA-N
XLogP8.71
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.88
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-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 N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 58296959) is N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]c1c(C)c([2H])c2c(c1[2H])c(=O)c([2H])c(SCc1cccc(F)c1F)n2CC(=O)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(C([2H])([2H])COC)CC1.
What is the InChIKey of N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is YMQQCUVRXARUAB-LXDQJTKOSA-N. The full InChI is InChI=1S/C41H40F5N3O3S/c1-27-6-15-34-36(22-27)49(39(23-37(34)50)53-26-31-4-3-5-35(42)40(31)43)25-38(51)48(33-16-18-47(19-17-33)20-21-52-2)24-28-7-9-29(10-8-28)30-11-13-32(14-12-30)41(44,45)46/h3-15,22-23,33H,16-21,24-26H2,1-2H3/i6D,15D,20D2,22D,23D.
What are the key properties of N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 755.88 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-[1-(1,1-dideuterio-2-methoxyethyl)piperidin-4-yl]-2-[3,5,6,8-tetradeuterio-2-[(2,3-difluorophenyl)methylsulfanyl]-7-methyl-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58296959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).