N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide

C41H40F5N3O3S — CID 58296683

IUPACN-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide
SMILES[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])N1CCC(N(C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)C([2H])(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=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/i2D3,22D2,23D2,27D
InChIKeyPVEZMTFVMOQFGL-SJPMLRPSSA-N
MW757.89 g/mol
LogP8.96
Rot. Bonds13

About N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide

N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide (PubChem CID 58296683) has the molecular formula C41H40F5N3O3S and a molecular weight of 757.89 g/mol. Its IUPAC name is N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide
PubChem CID58296683
Molecular FormulaC41H40F5N3O3S
Molecular Weight757.89 g/mol
Exact Mass757.32
IUPAC NameN-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide
SMILES[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])N1CCC(N(C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)C([2H])(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=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/i2D3,22D2,23D2,27D
InChIKeyPVEZMTFVMOQFGL-SJPMLRPSSA-N
XLogP8.96
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.89
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide (CID 58296683) is N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-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-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide is [2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])N1CCC(N(C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)C([2H])(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide?
The InChIKey is PVEZMTFVMOQFGL-SJPMLRPSSA-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/i2D3,22D2,23D2,27D.
What are the key properties of N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide?
N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide has a molecular weight of 757.89 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-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 58296683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).