1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one

C22H26F3N5O3S — CID 70281184

IUPAC1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
SMILESCc1nccc(C(C2CCNCC2)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2=O)n1
InChIInChI=1S/C22H26F3N5O3S/c1-15-27-11-8-19(28-15)21(16-6-9-26-10-7-16)30-13-12-29(14-20(30)31)34(32,33)18-4-2-17(3-5-18)22(23,24)25/h2-5,8,11,16,21,26H,6-7,9-10,12-14H2,1H3
InChIKeyZFKURMOJSQOBHX-UHFFFAOYSA-N
MW497.54 g/mol
LogP2.38
Rot. Bonds5

About 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one

1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one (PubChem CID 70281184) has the molecular formula C22H26F3N5O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
PubChem CID70281184
Molecular FormulaC22H26F3N5O3S
Molecular Weight497.54 g/mol
Exact Mass497.17
IUPAC Name1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
SMILESCc1nccc(C(C2CCNCC2)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2=O)n1
InChIInChI=1S/C22H26F3N5O3S/c1-15-27-11-8-19(28-15)21(16-6-9-26-10-7-16)30-13-12-29(14-20(30)31)34(32,33)18-4-2-17(3-5-18)22(23,24)25/h2-5,8,11,16,21,26H,6-7,9-10,12-14H2,1H3
InChIKeyZFKURMOJSQOBHX-UHFFFAOYSA-N
XLogP2.38
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one (CID 70281184) is 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one is Cc1nccc(C(C2CCNCC2)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2=O)n1.
What is the InChIKey of 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The InChIKey is ZFKURMOJSQOBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3S/c1-15-27-11-8-19(28-15)21(16-6-9-26-10-7-16)30-13-12-29(14-20(30)31)34(32,33)18-4-2-17(3-5-18)22(23,24)25/h2-5,8,11,16,21,26H,6-7,9-10,12-14H2,1H3.
What are the key properties of 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one has a molecular weight of 497.54 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpyrimidin-4-yl)-piperidin-4-ylmethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 70281184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).