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

C23H26F2N2O3 — CID 89012877

IUPAC(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal
SMILESO=C[C@@H](O)[C@@H](CCCc1ccc(F)cc1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H26F2N2O3/c24-18-10-8-17(9-11-18)4-3-5-19(22(29)16-28)23(30)27-14-12-26(13-15-27)21-7-2-1-6-20(21)25/h1-2,6-11,16,19,22,29H,3-5,12-15H2/t19-,22-/m1/s1
InChIKeyFPFSRSVNRMMGLJ-DENIHFKCSA-N
MW416.47 g/mol
LogP2.81
Rot. Bonds8

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

(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal (PubChem CID 89012877) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal.

Molecular Properties

Compound Name(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal
PubChem CID89012877
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal
SMILESO=C[C@@H](O)[C@@H](CCCc1ccc(F)cc1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H26F2N2O3/c24-18-10-8-17(9-11-18)4-3-5-19(22(29)16-28)23(30)27-14-12-26(13-15-27)21-7-2-1-6-20(21)25/h1-2,6-11,16,19,22,29H,3-5,12-15H2/t19-,22-/m1/s1
InChIKeyFPFSRSVNRMMGLJ-DENIHFKCSA-N
XLogP2.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.81
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

(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
(2S,3R)-3-[(2S)-4-benzyl-2-(2-methylpropyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-2-hydroxyhexanal
CID 89012880
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109021197
N-[3-(4-butylphenyl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 4999061
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626
4-(2-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 27534631
2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 60918849
4-fluoro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 26590726
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42936420
2-(4-fluorophenyl)-1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37405024
(2S)-2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827006
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 110685207

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal?
The IUPAC name of (2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal (CID 89012877) is (2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal.
What is the SMILES notation for (2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal?
The canonical SMILES for (2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal is O=C[C@@H](O)[C@@H](CCCc1ccc(F)cc1)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal?
The InChIKey is FPFSRSVNRMMGLJ-DENIHFKCSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c24-18-10-8-17(9-11-18)4-3-5-19(22(29)16-28)23(30)27-14-12-26(13-15-27)21-7-2-1-6-20(21)25/h1-2,6-11,16,19,22,29H,3-5,12-15H2/t19-,22-/m1/s1.
What are the key properties of (2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal?
(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal has a molecular weight of 416.47 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal is sourced from PubChem (CID 89012877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).