1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one

C26H33FN2O — CID 22393705

IUPAC1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one
SMILESO=C(CCC1(c2ccc(F)cc2)CCCCC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33FN2O/c27-24-11-9-23(10-12-24)26(14-5-2-6-15-26)16-13-25(30)29-19-17-28(18-20-29)21-22-7-3-1-4-8-22/h1,3-4,7-12H,2,5-6,13-21H2
InChIKeyPXHHWTPZLMBOKN-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.15
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one (PubChem CID 22393705) has the molecular formula C26H33FN2O and a molecular weight of 408.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one
PubChem CID22393705
Molecular FormulaC26H33FN2O
Molecular Weight408.56 g/mol
Exact Mass408.26
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one
SMILESO=C(CCC1(c2ccc(F)cc2)CCCCC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33FN2O/c27-24-11-9-23(10-12-24)26(14-5-2-6-15-26)16-13-25(30)29-19-17-28(18-20-29)21-22-7-3-1-4-8-22/h1,3-4,7-12H,2,5-6,13-21H2
InChIKeyPXHHWTPZLMBOKN-UHFFFAOYSA-N
XLogP5.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 46523676
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 43044254
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1-benzyl-4-(4-fluorophenyl)piperidin-4-ol;hydrochloride
CID 71627119
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one (CID 22393705) is 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one is O=C(CCC1(c2ccc(F)cc2)CCCCC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one?
The InChIKey is PXHHWTPZLMBOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O/c27-24-11-9-23(10-12-24)26(14-5-2-6-15-26)16-13-25(30)29-19-17-28(18-20-29)21-22-7-3-1-4-8-22/h1,3-4,7-12H,2,5-6,13-21H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one has a molecular weight of 408.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[1-(4-fluorophenyl)cyclohexyl]propan-1-one is sourced from PubChem (CID 22393705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).