2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone

C22H23F5N2O2 — CID 17110281

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1
InChIInChI=1S/C22H23F5N2O2/c1-12(2)14-5-4-13(3)10-15(14)31-11-16(30)28-6-8-29(9-7-28)22-20(26)18(24)17(23)19(25)21(22)27/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyRIGALZHVWUYDHW-UHFFFAOYSA-N
MW442.43 g/mol
LogP4.54
Rot. Bonds5

About 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone

2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone (PubChem CID 17110281) has the molecular formula C22H23F5N2O2 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
PubChem CID17110281
Molecular FormulaC22H23F5N2O2
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1
InChIInChI=1S/C22H23F5N2O2/c1-12(2)14-5-4-13(3)10-15(14)31-11-16(30)28-6-8-29(9-7-28)22-20(26)18(24)17(23)19(25)21(22)27/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyRIGALZHVWUYDHW-UHFFFAOYSA-N
XLogP4.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 50896062
2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
CID 3847124
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729564
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650116
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 78947069
2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650745
1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496771
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 26204343
2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 108741580
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 134060037
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone (CID 17110281) is 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone is Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is RIGALZHVWUYDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N2O2/c1-12(2)14-5-4-13(3)10-15(14)31-11-16(30)28-6-8-29(9-7-28)22-20(26)18(24)17(23)19(25)21(22)27/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 442.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17110281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).