(3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione

C22H26FNO5 — CID 165368410

IUPAC(3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)N2CCC(c3ccc(F)cc3)CC2)C(=O)O1
InChIInChI=1S/C22H26FNO5/c1-14-13-19(26)21(22(28)29-14)18(25)3-2-4-20(27)24-11-9-16(10-12-24)15-5-7-17(23)8-6-15/h5-8,14,16,25H,2-4,9-13H2,1H3/b21-18+/t14-/m1/s1
InChIKeyLKKORZKZPSVZMV-DCKJRJMFSA-N
MW403.45 g/mol
LogP3.42
Rot. Bonds5

About (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione

(3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione (PubChem CID 165368410) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione
PubChem CID165368410
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)N2CCC(c3ccc(F)cc3)CC2)C(=O)O1
InChIInChI=1S/C22H26FNO5/c1-14-13-19(26)21(22(28)29-14)18(25)3-2-4-20(27)24-11-9-16(10-12-24)15-5-7-17(23)8-6-15/h5-8,14,16,25H,2-4,9-13H2,1H3/b21-18+/t14-/m1/s1
InChIKeyLKKORZKZPSVZMV-DCKJRJMFSA-N
XLogP3.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione?
The IUPAC name of (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione (CID 165368410) is (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione.
What is the SMILES notation for (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione?
The canonical SMILES for (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione is C[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)N2CCC(c3ccc(F)cc3)CC2)C(=O)O1.
What is the InChIKey of (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione?
The InChIKey is LKKORZKZPSVZMV-DCKJRJMFSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-14-13-19(26)21(22(28)29-14)18(25)3-2-4-20(27)24-11-9-16(10-12-24)15-5-7-17(23)8-6-15/h5-8,14,16,25H,2-4,9-13H2,1H3/b21-18+/t14-/m1/s1.
What are the key properties of (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione?
(3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione has a molecular weight of 403.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-3-[5-[4-(4-fluorophenyl)piperidin-1-yl]-1-hydroxy-5-oxopentylidene]-6-methyloxane-2,4-dione is sourced from PubChem (CID 165368410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).