2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

C23H22F3N3O3S — CID 3148284

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccccc3)n2)cc1OC
InChIInChI=1S/C23H22F3N3O3S/c1-31-18-9-8-16(12-19(18)32-2)17-13-20(23(24,25)26)29-22(28-17)33-14-21(30)27-11-10-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,27,30)
InChIKeyKAMAQLLCURUXKW-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.63
Rot. Bonds9

About 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 3148284) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID3148284
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccccc3)n2)cc1OC
InChIInChI=1S/C23H22F3N3O3S/c1-31-18-9-8-16(12-19(18)32-2)17-13-20(23(24,25)26)29-22(28-17)33-14-21(30)27-11-10-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,27,30)
InChIKeyKAMAQLLCURUXKW-UHFFFAOYSA-N
XLogP4.63
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridin-3-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
CID 134202169
N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3592300
4-(3,4-Dimethoxyphenyl)-2-methoxy-6-phenylpyrimidine
CID 629427
4-(3,4-Dimethoxyphenyl)-6-phenyl-2-(1-pyrrolidinyl)pyrimidine
CID 630454
4-(3,4-Dimethoxyphenyl)-2-(methylsulfonyl)-6-(trifluoromethyl)pyrimidine
CID 3244140
6-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethoxypyrimidin-4-amine
CID 11597347
Bim-BLK-A
CID 134201882
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-pyrrolidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137636069
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(3-methoxypropylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137641192
4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridin-3-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N,N-dimethylbutanamide
CID 137643834
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-heptylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137647493

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 3148284) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccccc3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is KAMAQLLCURUXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-31-18-9-8-16(12-19(18)32-2)17-13-20(23(24,25)26)29-22(28-17)33-14-21(30)27-11-10-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 477.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3148284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).