3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one

C32H45FN4O — CID 10481801

IUPAC3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
SMILESCC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C32H45FN4O/c1-26(32(38)28-8-4-2-5-9-28)24-34-16-18-35(19-17-34)25-31(27-12-14-29(33)15-13-27)37-22-20-36(21-23-37)30-10-6-3-7-11-30/h2,4-5,8-9,12-15,26,30-31H,3,6-7,10-11,16-25H2,1H3
InChIKeyOVTUWSVWDTXFTD-UHFFFAOYSA-N
MW520.74 g/mol
LogP4.95
Rot. Bonds9

About 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one

3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one (PubChem CID 10481801) has the molecular formula C32H45FN4O and a molecular weight of 520.74 g/mol. Its IUPAC name is 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
PubChem CID10481801
Molecular FormulaC32H45FN4O
Molecular Weight520.74 g/mol
Exact Mass520.36
IUPAC Name3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
SMILESCC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C32H45FN4O/c1-26(32(38)28-8-4-2-5-9-28)24-34-16-18-35(19-17-34)25-31(27-12-14-29(33)15-13-27)37-22-20-36(21-23-37)30-10-6-3-7-11-30/h2,4-5,8-9,12-15,26,30-31H,3,6-7,10-11,16-25H2,1H3
InChIKeyOVTUWSVWDTXFTD-UHFFFAOYSA-N
XLogP4.95
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.74
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one (CID 10481801) is 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one is CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)CC1)C(=O)c1ccccc1.
What is the InChIKey of 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
The InChIKey is OVTUWSVWDTXFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN4O/c1-26(32(38)28-8-4-2-5-9-28)24-34-16-18-35(19-17-34)25-31(27-12-14-29(33)15-13-27)37-22-20-36(21-23-37)30-10-6-3-7-11-30/h2,4-5,8-9,12-15,26,30-31H,3,6-7,10-11,16-25H2,1H3.
What are the key properties of 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one?
3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one has a molecular weight of 520.74 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 10481801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).