7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

C22H28ClF2NO4 — CID 11259326

IUPAC7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/[C@H](O)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C22H28ClF2NO4/c23-17-8-5-7-16(15-17)22(24,25)19(27)13-12-18-9-6-10-20(28)26(18)14-4-2-1-3-11-21(29)30/h5,7-8,12-13,15,18-19,27H,1-4,6,9-11,14H2,(H,29,30)/b13-12+/t18-,19+/m1/s1
InChIKeyYFUJRTUJJXOOBQ-VUDPSUQNSA-N
MW443.92 g/mol
LogP4.77
Rot. Bonds11

About 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 11259326) has the molecular formula C22H28ClF2NO4 and a molecular weight of 443.92 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID11259326
Molecular FormulaC22H28ClF2NO4
Molecular Weight443.92 g/mol
Exact Mass443.17
IUPAC Name7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/[C@H](O)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C22H28ClF2NO4/c23-17-8-5-7-16(15-17)22(24,25)19(27)13-12-18-9-6-10-20(28)26(18)14-4-2-1-3-11-21(29)30/h5,7-8,12-13,15,18-19,27H,1-4,6,9-11,14H2,(H,29,30)/b13-12+/t18-,19+/m1/s1
InChIKeyYFUJRTUJJXOOBQ-VUDPSUQNSA-N
XLogP4.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 54.77
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 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 11259326) is 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/[C@H](O)C(F)(F)c1cccc(Cl)c1.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is YFUJRTUJJXOOBQ-VUDPSUQNSA-N. The full InChI is InChI=1S/C22H28ClF2NO4/c23-17-8-5-7-16(15-17)22(24,25)19(27)13-12-18-9-6-10-20(28)26(18)14-4-2-1-3-11-21(29)30/h5,7-8,12-13,15,18-19,27H,1-4,6,9-11,14H2,(H,29,30)/b13-12+/t18-,19+/m1/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 443.92 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 11259326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).