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

C36H41F4N5O4S2 — CID 10190629

IUPACN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCNS(C)(=O)=O)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C36H41F4N5O4S2/c1-4-43(5-2)20-21-44(22-26-6-10-28(11-7-26)29-12-14-31(15-13-29)36(38,39)40)33(46)24-45-23-30(18-19-41-51(3,48)49)34(47)42-35(45)50-25-27-8-16-32(37)17-9-27/h6-17,23,41H,4-5,18-22,24-25H2,1-3H3
InChIKeyCGRFGUBWGDHTDB-UHFFFAOYSA-N
MW747.88 g/mol
LogP5.82
Rot. Bonds17

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

N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10190629) has the molecular formula C36H41F4N5O4S2 and a molecular weight of 747.88 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID10190629
Molecular FormulaC36H41F4N5O4S2
Molecular Weight747.88 g/mol
Exact Mass747.25
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCNS(C)(=O)=O)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C36H41F4N5O4S2/c1-4-43(5-2)20-21-44(22-26-6-10-28(11-7-26)29-12-14-31(15-13-29)36(38,39)40)33(46)24-45-23-30(18-19-41-51(3,48)49)34(47)42-35(45)50-25-27-8-16-32(37)17-9-27/h6-17,23,41H,4-5,18-22,24-25H2,1-3H3
InChIKeyCGRFGUBWGDHTDB-UHFFFAOYSA-N
XLogP5.82
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-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 N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10190629) is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCNS(C)(=O)=O)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is CGRFGUBWGDHTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F4N5O4S2/c1-4-43(5-2)20-21-44(22-26-6-10-28(11-7-26)29-12-14-31(15-13-29)36(38,39)40)33(46)24-45-23-30(18-19-41-51(3,48)49)34(47)42-35(45)50-25-27-8-16-32(37)17-9-27/h6-17,23,41H,4-5,18-22,24-25H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 747.88 g/mol, XLogP of 5.82, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[2-(methanesulfonamido)ethyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10190629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).