4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one

C22H26F3N3O4S — CID 3238559

IUPAC4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCCCC2C)n1
InChIInChI=1S/C22H26F3N3O4S/c1-15-8-5-6-12-28(15)20(29)11-7-13-33(30,31)21-26-17(14-19(27-21)22(23,24)25)16-9-3-4-10-18(16)32-2/h3-4,9-10,14-15H,5-8,11-13H2,1-2H3
InChIKeyMMMYILSKKOGDDD-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.13
Rot. Bonds7

About 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one

4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one (PubChem CID 3238559) has the molecular formula C22H26F3N3O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one
PubChem CID3238559
Molecular FormulaC22H26F3N3O4S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCCCC2C)n1
InChIInChI=1S/C22H26F3N3O4S/c1-15-8-5-6-12-28(15)20(29)11-7-13-33(30,31)21-26-17(14-19(27-21)22(23,24)25)16-9-3-4-10-18(16)32-2/h3-4,9-10,14-15H,5-8,11-13H2,1-2H3
InChIKeyMMMYILSKKOGDDD-UHFFFAOYSA-N
XLogP4.13
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one (CID 3238559) is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCCCC2C)n1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one?
The InChIKey is MMMYILSKKOGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S/c1-15-8-5-6-12-28(15)20(29)11-7-13-33(30,31)21-26-17(14-19(27-21)22(23,24)25)16-9-3-4-10-18(16)32-2/h3-4,9-10,14-15H,5-8,11-13H2,1-2H3.
What are the key properties of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one?
4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one has a molecular weight of 485.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-1-(2-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 3238559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).