1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one

C28H37FN2O — CID 160639467

IUPAC1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one
SMILESCCC(CC)C(=O)Cc1ccc(N2CCN(C(c3ccccc3)C3CCC3)CC2)c(F)c1
InChIInChI=1S/C28H37FN2O/c1-3-22(4-2)27(32)20-21-13-14-26(25(29)19-21)30-15-17-31(18-16-30)28(24-11-8-12-24)23-9-6-5-7-10-23/h5-7,9-10,13-14,19,22,24,28H,3-4,8,11-12,15-18,20H2,1-2H3
InChIKeyRIZDEMLMPTXIKG-UHFFFAOYSA-N
MW436.62 g/mol
LogP6.04
Rot. Bonds9

About 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one

1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one (PubChem CID 160639467) has the molecular formula C28H37FN2O and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one.

Molecular Properties

Compound Name1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one
PubChem CID160639467
Molecular FormulaC28H37FN2O
Molecular Weight436.62 g/mol
Exact Mass436.29
IUPAC Name1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one
SMILESCCC(CC)C(=O)Cc1ccc(N2CCN(C(c3ccccc3)C3CCC3)CC2)c(F)c1
InChIInChI=1S/C28H37FN2O/c1-3-22(4-2)27(32)20-21-13-14-26(25(29)19-21)30-15-17-31(18-16-30)28(24-11-8-12-24)23-9-6-5-7-10-23/h5-7,9-10,13-14,19,22,24,28H,3-4,8,11-12,15-18,20H2,1-2H3
InChIKeyRIZDEMLMPTXIKG-UHFFFAOYSA-N
XLogP6.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one
CID 158919728
1-[cyclohexyl(phenyl)methyl]-4-[(3,4-difluorophenyl)methyl]piperazine
CID 138460342
1-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]propan-2-one
CID 158828969
2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide
CID 58870786
1-[cyclohexyl(phenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 138460182
N,N-diethyl-2-[4-(2-fluoro-4-formylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 86612370
1-[cyclohexyl(phenyl)methyl]-4-methylpiperazine
CID 24842055
[4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
CID 62773221
1-[cyclohexyl(phenyl)methyl]-4-(2-phenylethyl)piperazine
CID 138460344
N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 58157308
N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
CID 69324257
N-ethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 25152076

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one?
The IUPAC name of 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one (CID 160639467) is 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one.
What is the SMILES notation for 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one?
The canonical SMILES for 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one is CCC(CC)C(=O)Cc1ccc(N2CCN(C(c3ccccc3)C3CCC3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one?
The InChIKey is RIZDEMLMPTXIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O/c1-3-22(4-2)27(32)20-21-13-14-26(25(29)19-21)30-15-17-31(18-16-30)28(24-11-8-12-24)23-9-6-5-7-10-23/h5-7,9-10,13-14,19,22,24,28H,3-4,8,11-12,15-18,20H2,1-2H3.
What are the key properties of 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one?
1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one has a molecular weight of 436.62 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one is sourced from PubChem (CID 160639467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).