(2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione

C28H29FN2O5 — CID 123694450

IUPAC(2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione
SMILESO=C(CCc1ccc(Oc2ccc(F)cc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29FN2O5/c29-21-9-13-24(14-10-21)36-23-11-6-20(7-12-23)8-15-25(32)26(33)27(34)28(35)31-18-16-30(17-19-31)22-4-2-1-3-5-22/h1-7,9-14,26-27,33-34H,8,15-19H2/t26-,27+/m0/s1
InChIKeyUJJPONFTTAEYRI-RRPNLBNLSA-N
MW492.55 g/mol
LogP3.19
Rot. Bonds9

About (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione

(2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione (PubChem CID 123694450) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione.

Molecular Properties

Compound Name(2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione
PubChem CID123694450
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name(2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione
SMILESO=C(CCc1ccc(Oc2ccc(F)cc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29FN2O5/c29-21-9-13-24(14-10-21)36-23-11-6-20(7-12-23)8-15-25(32)26(33)27(34)28(35)31-18-16-30(17-19-31)22-4-2-1-3-5-22/h1-7,9-14,26-27,33-34H,8,15-19H2/t26-,27+/m0/s1
InChIKeyUJJPONFTTAEYRI-RRPNLBNLSA-N
XLogP3.19
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 110347997
N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylpropanamide
CID 110348001
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119827481
4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-N'-(3-phenylpropanoyl)butanehydrazide
CID 3622193
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-phenoxyacetamide
CID 7774557
(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1318184
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 110371175
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 8688217

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione?
The IUPAC name of (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione (CID 123694450) is (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione.
What is the SMILES notation for (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione?
The canonical SMILES for (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione is O=C(CCc1ccc(Oc2ccc(F)cc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione?
The InChIKey is UJJPONFTTAEYRI-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H29FN2O5/c29-21-9-13-24(14-10-21)36-23-11-6-20(7-12-23)8-15-25(32)26(33)27(34)28(35)31-18-16-30(17-19-31)22-4-2-1-3-5-22/h1-7,9-14,26-27,33-34H,8,15-19H2/t26-,27+/m0/s1.
What are the key properties of (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione?
(2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione has a molecular weight of 492.55 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-6-[4-(4-fluorophenoxy)phenyl]-2,3-dihydroxy-1-(4-phenylpiperazin-1-yl)hexane-1,4-dione is sourced from PubChem (CID 123694450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).