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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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).