(2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate

C26H31FN2O3 — CID 7103981

IUPAC(2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate
SMILESO=C(C[C@@H](C(=O)[O-])[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C26H31FN2O3/c27-22-10-12-23(13-11-22)28-14-16-29(17-15-28)24(26(31)32)18-25(30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-13,19,24H,1-5,14-18H2,(H,31,32)/t24-/m0/s1
InChIKeySNPHNXJMRUKHHA-DEOSSOPVSA-N
MW438.54 g/mol
LogP1.97
Rot. Bonds7

About (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate

(2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate (PubChem CID 7103981) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate
PubChem CID7103981
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate
SMILESO=C(C[C@@H](C(=O)[O-])[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C26H31FN2O3/c27-22-10-12-23(13-11-22)28-14-16-29(17-15-28)24(26(31)32)18-25(30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-13,19,24H,1-5,14-18H2,(H,31,32)/t24-/m0/s1
InChIKeySNPHNXJMRUKHHA-DEOSSOPVSA-N
XLogP1.97
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 3884568
(2R)-1-(4-cyclohexylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7109324
1-(4-cyclobutylphenyl)-2-(4-fluorophenyl)sulfanylethanone
CID 116505636
(2S)-4-(4-cyclohexylphenyl)-2-imidazol-1-yl-4-oxobutanoate
CID 7307672
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
3-[4-(4-cyclohexylphenyl)piperazine-1-carbonyl]benzoate
CID 2051794
(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate
CID 7034999
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
2-chloro-1-[4-(4-cyclohexylphenyl)piperazin-1-yl]ethanone
CID 4741331
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542
3-[4-(4-cyclohexylphenyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051787

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate (CID 7103981) is (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate is O=C(C[C@@H](C(=O)[O-])[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate?
The InChIKey is SNPHNXJMRUKHHA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31FN2O3/c27-22-10-12-23(13-11-22)28-14-16-29(17-15-28)24(26(31)32)18-25(30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h6-13,19,24H,1-5,14-18H2,(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate?
(2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate has a molecular weight of 438.54 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate is sourced from PubChem (CID 7103981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).