N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C37H38F4N6O2S — CID 23395778

IUPACN-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCN(C)CCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C37H38F4N6O2S/c1-44(2)17-4-18-46(22-26-5-9-29(10-6-26)30-11-13-32(14-12-30)37(39,40)41)34(48)24-47-23-31(19-28-20-42-45(3)21-28)35(49)43-36(47)50-25-27-7-15-33(38)16-8-27/h5-16,20-21,23H,4,17-19,22,24-25H2,1-3H3
InChIKeyXTEOOGWMTJUIJA-UHFFFAOYSA-N
MW706.81 g/mol
LogP6.67
Rot. Bonds14

About N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 23395778) has the molecular formula C37H38F4N6O2S and a molecular weight of 706.81 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID23395778
Molecular FormulaC37H38F4N6O2S
Molecular Weight706.81 g/mol
Exact Mass706.27
IUPAC NameN-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCN(C)CCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C37H38F4N6O2S/c1-44(2)17-4-18-46(22-26-5-9-29(10-6-26)30-11-13-32(14-12-30)37(39,40)41)34(48)24-47-23-31(19-28-20-42-45(3)21-28)35(49)43-36(47)50-25-27-7-15-33(38)16-8-27/h5-16,20-21,23H,4,17-19,22,24-25H2,1-3H3
InChIKeyXTEOOGWMTJUIJA-UHFFFAOYSA-N
XLogP6.67
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-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-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 23395778) is N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CN(C)CCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is XTEOOGWMTJUIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F4N6O2S/c1-44(2)17-4-18-46(22-26-5-9-29(10-6-26)30-11-13-32(14-12-30)37(39,40)41)34(48)24-47-23-31(19-28-20-42-45(3)21-28)35(49)43-36(47)50-25-27-7-15-33(38)16-8-27/h5-16,20-21,23H,4,17-19,22,24-25H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 706.81 g/mol, XLogP of 6.67, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 23395778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).