(2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal

C28H37FN2O3 — CID 89012880

IUPAC(2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal
SMILESCC(C)C[C@H]1CN(Cc2ccccc2)CCN1C(=O)[C@H](CCCc1ccc(F)cc1)[C@H](O)C=O
InChIInChI=1S/C28H37FN2O3/c1-21(2)17-25-19-30(18-23-7-4-3-5-8-23)15-16-31(25)28(34)26(27(33)20-32)10-6-9-22-11-13-24(29)14-12-22/h3-5,7-8,11-14,20-21,25-27,33H,6,9-10,15-19H2,1-2H3/t25-,26+,27+/m0/s1
InChIKeyTZTRPVZPDPQJCH-OYUWMTPXSA-N
MW468.61 g/mol
LogP4.08
Rot. Bonds11

About (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal

(2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal (PubChem CID 89012880) has the molecular formula C28H37FN2O3 and a molecular weight of 468.61 g/mol. Its IUPAC name is (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal.

Molecular Properties

Compound Name(2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal
PubChem CID89012880
Molecular FormulaC28H37FN2O3
Molecular Weight468.61 g/mol
Exact Mass468.28
IUPAC Name(2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal
SMILESCC(C)C[C@H]1CN(Cc2ccccc2)CCN1C(=O)[C@H](CCCc1ccc(F)cc1)[C@H](O)C=O
InChIInChI=1S/C28H37FN2O3/c1-21(2)17-25-19-30(18-23-7-4-3-5-8-23)15-16-31(25)28(34)26(27(33)20-32)10-6-9-22-11-13-24(29)14-12-22/h3-5,7-8,11-14,20-21,25-27,33H,6,9-10,15-19H2,1-2H3/t25-,26+,27+/m0/s1
InChIKeyTZTRPVZPDPQJCH-OYUWMTPXSA-N
XLogP4.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782147
1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782146
(2R)-1-[(2R)-1,4-dibenzylpiperazin-2-yl]propan-2-ol
CID 100942318
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde
CID 15712745
(2S)-1-(10-phenyl-2-propan-2-yldecanoyl)pyrrolidine-2-carbaldehyde
CID 15712746
1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]ethanone
CID 141137845
1-[(2S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-2-sulfinic acid
CID 174582963
(2S)-2-[(2S)-4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2-chloroacetaldehyde
CID 135348226
1-(4-benzylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethylamino]ethanone
CID 109000400
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal?
The IUPAC name of (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal (CID 89012880) is (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal.
What is the SMILES notation for (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal?
The canonical SMILES for (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal is CC(C)C[C@H]1CN(Cc2ccccc2)CCN1C(=O)[C@H](CCCc1ccc(F)cc1)[C@H](O)C=O.
What is the InChIKey of (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal?
The InChIKey is TZTRPVZPDPQJCH-OYUWMTPXSA-N. The full InChI is InChI=1S/C28H37FN2O3/c1-21(2)17-25-19-30(18-23-7-4-3-5-8-23)15-16-31(25)28(34)26(27(33)20-32)10-6-9-22-11-13-24(29)14-12-22/h3-5,7-8,11-14,20-21,25-27,33H,6,9-10,15-19H2,1-2H3/t25-,26+,27+/m0/s1.
What are the key properties of (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal?
(2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal has a molecular weight of 468.61 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal is sourced from PubChem (CID 89012880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).