4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C22H20ClF3N4OS — CID 42754463

IUPAC4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C22H20ClF3N4OS/c1-30(2)19-11-18(23)28-21(29-19)32-13-14-6-8-16(9-7-14)20(31)27-12-15-4-3-5-17(10-15)22(24,25)26/h3-11H,12-13H2,1-2H3,(H,27,31)
InChIKeyHEVUKPHVCLPTQW-UHFFFAOYSA-N
MW480.94 g/mol
LogP5.44
Rot. Bonds7

About 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 42754463) has the molecular formula C22H20ClF3N4OS and a molecular weight of 480.94 g/mol. Its IUPAC name is 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID42754463
Molecular FormulaC22H20ClF3N4OS
Molecular Weight480.94 g/mol
Exact Mass480.10
IUPAC Name4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C22H20ClF3N4OS/c1-30(2)19-11-18(23)28-21(29-19)32-13-14-6-8-16(9-7-14)20(31)27-12-15-4-3-5-17(10-15)22(24,25)26/h3-11H,12-13H2,1-2H3,(H,27,31)
InChIKeyHEVUKPHVCLPTQW-UHFFFAOYSA-N
XLogP5.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42660464
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 3950620
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42810974
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 4559958
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 3640235
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 3437528
[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 5097944

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 42754463) is 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is CN(C)c1cc(Cl)nc(SCc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is HEVUKPHVCLPTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4OS/c1-30(2)19-11-18(23)28-21(29-19)32-13-14-6-8-16(9-7-14)20(31)27-12-15-4-3-5-17(10-15)22(24,25)26/h3-11H,12-13H2,1-2H3,(H,27,31).
What are the key properties of 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 480.94 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 42754463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).