2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine

C16H20F3N5O3S — CID 122267888

IUPAC2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCC(C)n1cnc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C16H20F3N5O3S/c1-11(2)23-9-14(21-10-23)28(25,26)24-7-3-4-12(8-24)27-15-20-6-5-13(22-15)16(17,18)19/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyHJYPSYRNQOOCDH-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.50
Rot. Bonds5

About 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine

2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (PubChem CID 122267888) has the molecular formula C16H20F3N5O3S and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
PubChem CID122267888
Molecular FormulaC16H20F3N5O3S
Molecular Weight419.43 g/mol
Exact Mass419.12
IUPAC Name2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCC(C)n1cnc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C16H20F3N5O3S/c1-11(2)23-9-14(21-10-23)28(25,26)24-7-3-4-12(8-24)27-15-20-6-5-13(22-15)16(17,18)19/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyHJYPSYRNQOOCDH-UHFFFAOYSA-N
XLogP2.50
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100778
4-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122161105
N-[4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]sulfonylphenyl]acetamide
CID 122267799
4-[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 124590329
2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine
CID 122267886
6-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122267904
2-methyl-3-[(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 129329420
3-[(3R)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridazine
CID 100625200
1-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 109379638
(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95073445
4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
CID 122267520
3-cyclopentyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267406

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine (CID 122267888) is 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is CC(C)n1cnc(S(=O)(=O)N2CCCC(Oc3nccc(C(F)(F)F)n3)C2)c1.
What is the InChIKey of 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The InChIKey is HJYPSYRNQOOCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O3S/c1-11(2)23-9-14(21-10-23)28(25,26)24-7-3-4-12(8-24)27-15-20-6-5-13(22-15)16(17,18)19/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine has a molecular weight of 419.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 122267888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).