1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one

C23H33FN2O3 — CID 55956319

IUPAC1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccccc1F)N1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C23H33FN2O3/c24-20-9-4-5-10-21(20)29-18-6-11-22(27)25-14-16-26(17-15-25)23(28)13-12-19-7-2-1-3-8-19/h4-5,9-10,19H,1-3,6-8,11-18H2
InChIKeyOBBALCSHIPXLQC-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.02
Rot. Bonds8

About 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one

1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one (PubChem CID 55956319) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one
PubChem CID55956319
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Name1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one
SMILESO=C(CCCOc1ccccc1F)N1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C23H33FN2O3/c24-20-9-4-5-10-21(20)29-18-6-11-22(27)25-14-16-26(17-15-25)23(28)13-12-19-7-2-1-3-8-19/h4-5,9-10,19H,1-3,6-8,11-18H2
InChIKeyOBBALCSHIPXLQC-UHFFFAOYSA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580
cyclohexyl-[4-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methanone
CID 53037979
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547506
3-(2-fluorophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403252
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55956860
1-[4-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]ethanone
CID 53150747
3-cyclohexyl-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 108533931
(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125120396
1-(3-cyclopropylpropanoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
CID 56894387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one?
The IUPAC name of 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one (CID 55956319) is 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one?
The canonical SMILES for 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one is O=C(CCCOc1ccccc1F)N1CCN(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one?
The InChIKey is OBBALCSHIPXLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O3/c24-20-9-4-5-10-21(20)29-18-6-11-22(27)25-14-16-26(17-15-25)23(28)13-12-19-7-2-1-3-8-19/h4-5,9-10,19H,1-3,6-8,11-18H2.
What are the key properties of 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one?
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one has a molecular weight of 404.53 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one is sourced from PubChem (CID 55956319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).