(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid

C22H29F2NO4 — CID 11189045

IUPAC(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CN1C(=O)CCC[C@@H]1CC[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C22H29F2NO4/c23-22(24,17-9-4-3-5-10-17)19(26)15-14-18-11-8-12-20(27)25(18)16-7-2-1-6-13-21(28)29/h2-5,7,9-10,18-19,26H,1,6,8,11-16H2,(H,28,29)/b7-2+/t18-,19-/m1/s1
InChIKeyUUKVDIFMDKOXFA-WJCALDQNSA-N
MW409.47 g/mol
LogP4.11
Rot. Bonds11

About (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid

(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid (PubChem CID 11189045) has the molecular formula C22H29F2NO4 and a molecular weight of 409.47 g/mol. Its IUPAC name is (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
PubChem CID11189045
Molecular FormulaC22H29F2NO4
Molecular Weight409.47 g/mol
Exact Mass409.21
IUPAC Name(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CN1C(=O)CCC[C@@H]1CC[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C22H29F2NO4/c23-22(24,17-9-4-3-5-10-17)19(26)15-14-18-11-8-12-20(27)25(18)16-7-2-1-6-13-21(28)29/h2-5,7,9-10,18-19,26H,1,6,8,11-16H2,(H,28,29)/b7-2+/t18-,19-/m1/s1
InChIKeyUUKVDIFMDKOXFA-WJCALDQNSA-N
XLogP4.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid (CID 11189045) is (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C/CN1C(=O)CCC[C@@H]1CC[C@@H](O)C(F)(F)c1ccccc1.
What is the InChIKey of (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The InChIKey is UUKVDIFMDKOXFA-WJCALDQNSA-N. The full InChI is InChI=1S/C22H29F2NO4/c23-22(24,17-9-4-3-5-10-17)19(26)15-14-18-11-8-12-20(27)25(18)16-7-2-1-6-13-21(28)29/h2-5,7,9-10,18-19,26H,1,6,8,11-16H2,(H,28,29)/b7-2+/t18-,19-/m1/s1.
What are the key properties of (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid has a molecular weight of 409.47 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 11189045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).