2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine

C17H18F3N3O3S — CID 122261104

IUPAC2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCc1nccc(OC2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C17H18F3N3O3S/c1-12-21-8-7-16(22-12)26-14-5-3-9-23(11-14)27(24,25)15-6-2-4-13(10-15)17(18,19)20/h2,4,6-8,10,14H,3,5,9,11H2,1H3
InChIKeyXBFAZQPZBADBFW-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.04
Rot. Bonds4

About 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine

2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine (PubChem CID 122261104) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
PubChem CID122261104
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCc1nccc(OC2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C17H18F3N3O3S/c1-12-21-8-7-16(22-12)26-14-5-3-9-23(11-14)27(24,25)15-6-2-4-13(10-15)17(18,19)20/h2,4,6-8,10,14H,3,5,9,11H2,1H3
InChIKeyXBFAZQPZBADBFW-UHFFFAOYSA-N
XLogP3.04
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[4-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]sulfonylphenyl]carbamate
CID 122261153
2-methyl-4-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]oxypyrimidine
CID 122261115
4-[1-(benzenesulfonyl)piperidin-3-yl]oxy-2-methoxypyrimidine
CID 122261625
2-methyl-4-[1-(2-phenoxyethylsulfonyl)piperidin-3-yl]oxypyrimidine
CID 122261143
N-[3-methyl-4-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]sulfonylphenyl]acetamide
CID 122261147
4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine
CID 122260605
3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine
CID 90559746
2-methyl-4-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]oxypyrimidine
CID 122261146
5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
CID 146461708
2-methoxy-4-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122261630
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
4-[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine
CID 122261674

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
The IUPAC name of 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine (CID 122261104) is 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine.
What is the SMILES notation for 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
The canonical SMILES for 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine is Cc1nccc(OC2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
The InChIKey is XBFAZQPZBADBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-12-21-8-7-16(22-12)26-14-5-3-9-23(11-14)27(24,25)15-6-2-4-13(10-15)17(18,19)20/h2,4,6-8,10,14H,3,5,9,11H2,1H3.
What are the key properties of 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine?
2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine has a molecular weight of 401.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine is sourced from PubChem (CID 122261104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).