N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C35H38F4N6O2S — CID 143241919

IUPACN-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCc1nn(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(N(C)C)CC2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C35H38F4N6O2S/c1-4-31-33(47)40-34(48-23-25-7-15-29(36)16-8-25)45(41-31)22-32(46)44(30-17-19-43(20-18-30)42(2)3)21-24-5-9-26(10-6-24)27-11-13-28(14-12-27)35(37,38)39/h5-16,30H,4,17-23H2,1-3H3
InChIKeyUDLSLZRNASUXPA-UHFFFAOYSA-N
MW682.79 g/mol
LogP6.29
Rot. Bonds11

About N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 143241919) has the molecular formula C35H38F4N6O2S and a molecular weight of 682.79 g/mol. Its IUPAC name is N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID143241919
Molecular FormulaC35H38F4N6O2S
Molecular Weight682.79 g/mol
Exact Mass682.27
IUPAC NameN-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCc1nn(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(N(C)C)CC2)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C35H38F4N6O2S/c1-4-31-33(47)40-34(48-23-25-7-15-29(36)16-8-25)45(41-31)22-32(46)44(30-17-19-43(20-18-30)42(2)3)21-24-5-9-26(10-6-24)27-11-13-28(14-12-27)35(37,38)39/h5-16,30H,4,17-23H2,1-3H3
InChIKeyUDLSLZRNASUXPA-UHFFFAOYSA-N
XLogP6.29
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

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Related Compounds

2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
CID 143241935
2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143241857
ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol
CID 143242622
N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide
CID 143241862
N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide
CID 143241912
2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 162548880
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 18768386
N-[2-(diethylamino)ethyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 54760223
N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 143242524
2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 58546221
N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 54770137

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 143241919) is N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCc1nn(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(N(C)C)CC2)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is UDLSLZRNASUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4N6O2S/c1-4-31-33(47)40-34(48-23-25-7-15-29(36)16-8-25)45(41-31)22-32(46)44(30-17-19-43(20-18-30)42(2)3)21-24-5-9-26(10-6-24)27-11-13-28(14-12-27)35(37,38)39/h5-16,30H,4,17-23H2,1-3H3.
What are the key properties of N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 682.79 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 143241919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).