2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine

C17H17ClF3N3O4S — CID 122267886

IUPAC2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H17ClF3N3O4S/c1-27-13-5-4-11(18)9-14(13)29(25,26)24-8-2-3-12(10-24)28-16-22-7-6-15(23-16)17(19,20)21/h4-7,9,12H,2-3,8,10H2,1H3
InChIKeyYREDMQIOQBGXKG-UHFFFAOYSA-N
MW451.85 g/mol
LogP3.39
Rot. Bonds5

About 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine

2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (PubChem CID 122267886) has the molecular formula C17H17ClF3N3O4S and a molecular weight of 451.85 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
PubChem CID122267886
Molecular FormulaC17H17ClF3N3O4S
Molecular Weight451.85 g/mol
Exact Mass451.06
IUPAC Name2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H17ClF3N3O4S/c1-27-13-5-4-11(18)9-14(13)29(25,26)24-8-2-3-12(10-24)28-16-22-7-6-15(23-16)17(19,20)21/h4-7,9,12H,2-3,8,10H2,1H3
InChIKeyYREDMQIOQBGXKG-UHFFFAOYSA-N
XLogP3.39
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100836
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 3871920
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 121018010
4-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]oxy-2-methoxypyrimidine
CID 122261639
N-[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]sulfonylphenyl]acetamide
CID 122267799
2-[1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-3-methoxypyrazine
CID 90637251
2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
CID 122267888
6-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122267904
4-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-2-methoxypyrimidine
CID 121161732
5-chloro-2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259604
2-[(3S)-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyridine
CID 129418000
4-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-2-methylpyrimidine
CID 121162883

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (CID 122267886) is 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is COc1ccc(Cl)cc1S(=O)(=O)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The InChIKey is YREDMQIOQBGXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O4S/c1-27-13-5-4-11(18)9-14(13)29(25,26)24-8-2-3-12(10-24)28-16-22-7-6-15(23-16)17(19,20)21/h4-7,9,12H,2-3,8,10H2,1H3.
What are the key properties of 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine has a molecular weight of 451.85 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 122267886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).