2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide

C17H22F3N5OS — CID 46957550

IUPAC2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)NCC(C)n2nc(C)c(C)c2C)n1
InChIInChI=1S/C17H22F3N5OS/c1-9-6-14(17(18,19)20)23-16(22-9)27-8-15(26)21-7-10(2)25-13(5)11(3)12(4)24-25/h6,10H,7-8H2,1-5H3,(H,21,26)
InChIKeyQAEPDIZAAHOLBZ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.40
Rot. Bonds6

About 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide

2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide (PubChem CID 46957550) has the molecular formula C17H22F3N5OS and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide
PubChem CID46957550
Molecular FormulaC17H22F3N5OS
Molecular Weight401.46 g/mol
Exact Mass401.15
IUPAC Name2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)NCC(C)n2nc(C)c(C)c2C)n1
InChIInChI=1S/C17H22F3N5OS/c1-9-6-14(17(18,19)20)23-16(22-9)27-8-15(26)21-7-10(2)25-13(5)11(3)12(4)24-25/h6,10H,7-8H2,1-5H3,(H,21,26)
InChIKeyQAEPDIZAAHOLBZ-UHFFFAOYSA-N
XLogP3.40
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide (CID 46957550) is 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide is Cc1cc(C(F)(F)F)nc(SCC(=O)NCC(C)n2nc(C)c(C)c2C)n1.
What is the InChIKey of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide?
The InChIKey is QAEPDIZAAHOLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5OS/c1-9-6-14(17(18,19)20)23-16(22-9)27-8-15(26)21-7-10(2)25-13(5)11(3)12(4)24-25/h6,10H,7-8H2,1-5H3,(H,21,26).
What are the key properties of 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide?
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide has a molecular weight of 401.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4,5-trimethylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 46957550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).