2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone

C23H27F4N3O2 — CID 22248267

IUPAC2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)Oc1nccnc1CN1CCC(C(=O)Cc2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C23H27F4N3O2/c1-22(2,3)32-21-19(28-9-10-29-21)14-30-11-7-15(8-12-30)20(31)13-16-17(23(25,26)27)5-4-6-18(16)24/h4-6,9-10,15H,7-8,11-14H2,1-3H3
InChIKeyBJLFGZIPNXKREF-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.84
Rot. Bonds6

About 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone

2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone (PubChem CID 22248267) has the molecular formula C23H27F4N3O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone
PubChem CID22248267
Molecular FormulaC23H27F4N3O2
Molecular Weight453.48 g/mol
Exact Mass453.20
IUPAC Name2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)Oc1nccnc1CN1CCC(C(=O)Cc2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C23H27F4N3O2/c1-22(2,3)32-21-19(28-9-10-29-21)14-30-11-7-15(8-12-30)20(31)13-16-17(23(25,26)27)5-4-6-18(16)24/h4-6,9-10,15H,7-8,11-14H2,1-3H3
InChIKeyBJLFGZIPNXKREF-UHFFFAOYSA-N
XLogP4.84
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone (CID 22248267) is 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone is CC(C)(C)Oc1nccnc1CN1CCC(C(=O)Cc2c(F)cccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone?
The InChIKey is BJLFGZIPNXKREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O2/c1-22(2,3)32-21-19(28-9-10-29-21)14-30-11-7-15(8-12-30)20(31)13-16-17(23(25,26)27)5-4-6-18(16)24/h4-6,9-10,15H,7-8,11-14H2,1-3H3.
What are the key properties of 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone?
2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone has a molecular weight of 453.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 22248267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).