N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C23H22F3N3O2S — CID 1166593

IUPACN-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3c(C)cccc3C)n2)cc1
InChIInChI=1S/C23H22F3N3O2S/c1-14-5-4-6-15(2)21(14)29-20(30)11-12-32-22-27-18(13-19(28-22)23(24,25)26)16-7-9-17(31-3)10-8-16/h4-10,13H,11-12H2,1-3H3,(H,29,30)
InChIKeyHVUQJDLXMVWURN-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.91
Rot. Bonds7

About N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1166593) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1166593
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC NameN-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3c(C)cccc3C)n2)cc1
InChIInChI=1S/C23H22F3N3O2S/c1-14-5-4-6-15(2)21(14)29-20(30)11-12-32-22-27-18(13-19(28-22)23(24,25)26)16-7-9-17(31-3)10-8-16/h4-10,13H,11-12H2,1-3H3,(H,29,30)
InChIKeyHVUQJDLXMVWURN-UHFFFAOYSA-N
XLogP5.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724859
N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
N-(2,6-Bis(4-methoxyphenyl)pyrimidin-4-yl)acetamide
CID 50940948
N-(2,6-dimethylphenyl)-4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724857
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide
CID 134433608
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
3-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-propionamide
CID 652820
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 653466
N-(2-Methoxy-1-methyl-ethyl)-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidine-2-sulfonyl]-propionamide
CID 654688
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 993318
2-((4-(4-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 993322
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide
CID 1146111

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1166593) is N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3c(C)cccc3C)n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is HVUQJDLXMVWURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-14-5-4-6-15(2)21(14)29-20(30)11-12-32-22-27-18(13-19(28-22)23(24,25)26)16-7-9-17(31-3)10-8-16/h4-10,13H,11-12H2,1-3H3,(H,29,30).
What are the key properties of N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 461.51 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1166593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).