3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid

C21H29FN2O3 — CID 67640527

IUPAC3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCN1CCN(C2CCCC(C(=O)O)C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O3/c22-18-8-6-16(7-9-18)20(25)5-2-10-23-11-13-24(14-12-23)19-4-1-3-17(15-19)21(26)27/h6-9,17,19H,1-5,10-15H2,(H,26,27)
InChIKeySNAMGUZHLKDXKT-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.05
Rot. Bonds7

About 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid

3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 67640527) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID67640527
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(CCCN1CCN(C2CCCC(C(=O)O)C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O3/c22-18-8-6-16(7-9-18)20(25)5-2-10-23-11-13-24(14-12-23)19-4-1-3-17(15-19)21(26)27/h6-9,17,19H,1-5,10-15H2,(H,26,27)
InChIKeySNAMGUZHLKDXKT-UHFFFAOYSA-N
XLogP3.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 91986243
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
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4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
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4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
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4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride
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1-phenyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-one
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4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
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4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-phenylbutan-1-one
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N-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 70605385
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid (CID 67640527) is 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid is O=C(CCCN1CCN(C2CCCC(C(=O)O)C2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SNAMGUZHLKDXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c22-18-8-6-16(7-9-18)20(25)5-2-10-23-11-13-24(14-12-23)19-4-1-3-17(15-19)21(26)27/h6-9,17,19H,1-5,10-15H2,(H,26,27).
What are the key properties of 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid?
3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 376.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67640527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).