2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide

C22H24F3N5O3S — CID 1166131

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
SMILESCCn1cc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c(C)n1
InChIInChI=1S/C22H24F3N5O3S/c1-5-30-11-15(13(2)29-30)10-26-20(31)12-34-21-27-16(9-19(28-21)22(23,24)25)14-6-7-17(32-3)18(8-14)33-4/h6-9,11H,5,10,12H2,1-4H3,(H,26,31)
InChIKeyWUAZRDCRKQYQNN-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.11
Rot. Bonds9

About 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 1166131) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
PubChem CID1166131
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
SMILESCCn1cc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c(C)n1
InChIInChI=1S/C22H24F3N5O3S/c1-5-30-11-15(13(2)29-30)10-26-20(31)12-34-21-27-16(9-19(28-21)22(23,24)25)14-6-7-17(32-3)18(8-14)33-4/h6-9,11H,5,10,12H2,1-4H3,(H,26,31)
InChIKeyWUAZRDCRKQYQNN-UHFFFAOYSA-N
XLogP4.11
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
7-(1,3-Benzodioxol-5-yl)-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1477773
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-(4-fluoro-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1150213
7-(difluoromethyl)-N-(3,4-dimethoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1093977
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-thienylmethyl)acetamide
CID 993239
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146131
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetamide
CID 1146220
N-benzyl-2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-methylacetamide
CID 1166030
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-methoxybenzyl)acetamide
CID 1166044
2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(1,3-dimethyl-1H-pyrazol-4-ylmethyl)-N-methyl-acetamide
CID 1166127
2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(1,5-dimethyl-1H-pyrazol-4-ylmethyl)-N-methyl-acetamide
CID 1166129

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide (CID 1166131) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide is CCn1cc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c(C)n1.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is WUAZRDCRKQYQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-5-30-11-15(13(2)29-30)10-26-20(31)12-34-21-27-16(9-19(28-21)22(23,24)25)14-6-7-17(32-3)18(8-14)33-4/h6-9,11H,5,10,12H2,1-4H3,(H,26,31).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 495.53 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 1166131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).