5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine

C18H20F3N3O4S — CID 122268466

IUPAC5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCCc1cnc(OC2CCCN(S(=O)(=O)c3ccccc3OC(F)(F)F)C2)nc1
InChIInChI=1S/C18H20F3N3O4S/c1-2-13-10-22-17(23-11-13)27-14-6-5-9-24(12-14)29(25,26)16-8-4-3-7-15(16)28-18(19,20)21/h3-4,7-8,10-11,14H,2,5-6,9,12H2,1H3
InChIKeyHHLCAFDJTMAOAO-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.17
Rot. Bonds6

About 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine

5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine (PubChem CID 122268466) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
PubChem CID122268466
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Name5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCCc1cnc(OC2CCCN(S(=O)(=O)c3ccccc3OC(F)(F)F)C2)nc1
InChIInChI=1S/C18H20F3N3O4S/c1-2-13-10-22-17(23-11-13)27-14-6-5-9-24(12-14)29(25,26)16-8-4-3-7-15(16)28-18(19,20)21/h3-4,7-8,10-11,14H,2,5-6,9,12H2,1H3
InChIKeyHHLCAFDJTMAOAO-UHFFFAOYSA-N
XLogP3.17
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-2-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)oxypyrimidine
CID 122268448
4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122258213
2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-5-ethylpyrimidine
CID 122268391
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]oxy-5-ethylpyrimidine
CID 122268440
methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-4-methoxybenzoate
CID 122268483
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734
methyl 3-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 122268434
5-ethyl-2-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268447
5-ethyl-2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268482
5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 121018022
5-chloro-2-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122267332
2-methoxy-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine
CID 90637692

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
The IUPAC name of 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine (CID 122268466) is 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine.
What is the SMILES notation for 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
The canonical SMILES for 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine is CCc1cnc(OC2CCCN(S(=O)(=O)c3ccccc3OC(F)(F)F)C2)nc1.
What is the InChIKey of 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
The InChIKey is HHLCAFDJTMAOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-2-13-10-22-17(23-11-13)27-14-6-5-9-24(12-14)29(25,26)16-8-4-3-7-15(16)28-18(19,20)21/h3-4,7-8,10-11,14H,2,5-6,9,12H2,1H3.
What are the key properties of 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine has a molecular weight of 431.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine is sourced from PubChem (CID 122268466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).