1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

C24H30F3N3O2 — CID 22248097

IUPAC1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)(C)Oc1nccnc1CN1CCC(C)(C(=O)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H30F3N3O2/c1-22(2,3)32-21-19(28-11-12-29-21)16-30-13-9-23(4,10-14-30)20(31)15-17-7-5-6-8-18(17)24(25,26)27/h5-8,11-12H,9-10,13-16H2,1-4H3
InChIKeyMLSTZPPGJQSVCO-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.09
Rot. Bonds6

About 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 22248097) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID22248097
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)(C)Oc1nccnc1CN1CCC(C)(C(=O)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H30F3N3O2/c1-22(2,3)32-21-19(28-11-12-29-21)16-30-13-9-23(4,10-14-30)20(31)15-17-7-5-6-8-18(17)24(25,26)27/h5-8,11-12H,9-10,13-16H2,1-4H3
InChIKeyMLSTZPPGJQSVCO-UHFFFAOYSA-N
XLogP5.09
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 22248097) is 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is CC(C)(C)Oc1nccnc1CN1CCC(C)(C(=O)Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MLSTZPPGJQSVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-22(2,3)32-21-19(28-11-12-29-21)16-30-13-9-23(4,10-14-30)20(31)15-17-7-5-6-8-18(17)24(25,26)27/h5-8,11-12H,9-10,13-16H2,1-4H3.
What are the key properties of 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 449.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 22248097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).