4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine

C18H20F3N3O4S — CID 122258213

IUPAC4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCc1cc(C)nc(OC2CCCN(S(=O)(=O)c3ccccc3OC(F)(F)F)C2)n1
InChIInChI=1S/C18H20F3N3O4S/c1-12-10-13(2)23-17(22-12)27-14-6-5-9-24(11-14)29(25,26)16-8-4-3-7-15(16)28-18(19,20)21/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3
InChIKeyZFNUHXDLZWIBQF-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.22
Rot. Bonds5

About 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine

4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine (PubChem CID 122258213) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
PubChem CID122258213
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Name4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCc1cc(C)nc(OC2CCCN(S(=O)(=O)c3ccccc3OC(F)(F)F)C2)n1
InChIInChI=1S/C18H20F3N3O4S/c1-12-10-13(2)23-17(22-12)27-14-6-5-9-24(11-14)29(25,26)16-8-4-3-7-15(16)28-18(19,20)21/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3
InChIKeyZFNUHXDLZWIBQF-UHFFFAOYSA-N
XLogP3.22
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-dimethyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122258159
5-ethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268466
2-[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258167
2-methoxy-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine
CID 90637692
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734
2-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258137
2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258223
4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile
CID 122258202
methyl N-[4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylphenyl]carbamate
CID 122258216
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258128
3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
CID 121146381
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
The IUPAC name of 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine (CID 122258213) is 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine is Cc1cc(C)nc(OC2CCCN(S(=O)(=O)c3ccccc3OC(F)(F)F)C2)n1.
What is the InChIKey of 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
The InChIKey is ZFNUHXDLZWIBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4S/c1-12-10-13(2)23-17(22-12)27-14-6-5-9-24(11-14)29(25,26)16-8-4-3-7-15(16)28-18(19,20)21/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine has a molecular weight of 431.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine is sourced from PubChem (CID 122258213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).