2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C31H30F3N3O2S — CID 162548880

IUPAC2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCc1cn(CC(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(C)cc2)nc1=O
InChIInChI=1S/C31H30F3N3O2S/c1-4-24-18-37(30(35-29(24)39)40-20-23-7-5-21(2)6-8-23)19-28(38)36(3)17-22-9-11-25(12-10-22)26-13-15-27(16-14-26)31(32,33)34/h5-16,18H,4,17,19-20H2,1-3H3
InChIKeyKRZDEBOFRFPPIV-UHFFFAOYSA-N
MW565.66 g/mol
LogP6.75
Rot. Bonds9

About 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 162548880) has the molecular formula C31H30F3N3O2S and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID162548880
Molecular FormulaC31H30F3N3O2S
Molecular Weight565.66 g/mol
Exact Mass565.20
IUPAC Name2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCc1cn(CC(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(C)cc2)nc1=O
InChIInChI=1S/C31H30F3N3O2S/c1-4-24-18-37(30(35-29(24)39)40-20-23-7-5-21(2)6-8-23)19-28(38)36(3)17-22-9-11-25(12-10-22)26-13-15-27(16-14-26)31(32,33)34/h5-16,18H,4,17,19-20H2,1-3H3
InChIKeyKRZDEBOFRFPPIV-UHFFFAOYSA-N
XLogP6.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 162548880) is 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCc1cn(CC(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(C)cc2)nc1=O.
What is the InChIKey of 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is KRZDEBOFRFPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O2S/c1-4-24-18-37(30(35-29(24)39)40-20-23-7-5-21(2)6-8-23)19-28(38)36(3)17-22-9-11-25(12-10-22)26-13-15-27(16-14-26)31(32,33)34/h5-16,18H,4,17,19-20H2,1-3H3.
What are the key properties of 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 565.66 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 162548880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).