7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid

C22H31F2NO4 — CID 22135372

IUPAC7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCCC1CCC(O)C(F)(F)c1ccccc1
InChIInChI=1S/C22H31F2NO4/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/h3-5,9-10,18-19,26H,1-2,6-8,11-16H2,(H,28,29)
InChIKeyXHWYSVWEWFFCGJ-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.34
Rot. Bonds12

About 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid

7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 22135372) has the molecular formula C22H31F2NO4 and a molecular weight of 411.49 g/mol. Its IUPAC name is 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID22135372
Molecular FormulaC22H31F2NO4
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCCC1CCC(O)C(F)(F)c1ccccc1
InChIInChI=1S/C22H31F2NO4/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/h3-5,9-10,18-19,26H,1-2,6-8,11-16H2,(H,28,29)
InChIKeyXHWYSVWEWFFCGJ-UHFFFAOYSA-N
XLogP4.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 9820333
7-((S)-2-((R)-3-hydroxy-4-(3-(trifluoromethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 10113454
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 10202765
7-{(R)-2-[(E)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289792
7-{(S)-2-[(R)-3-Hydroxy-3-(3-trifluoromethyl-phenyl)-propyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289968
7-{(R)-2-[(E)-3-Hydroxy-3-(3-trifluoromethyl-phenyl)-propenyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289977
7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72950260
ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 57392193
7-[(2S)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 71458060
7-{(2R)-2-[(1E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl}heptanoic Acid
CID 10272021
7-(2-(3-Hydroxy-5-phenylpentyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409892
Methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020947

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid (CID 22135372) is 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCCC1CCC(O)C(F)(F)c1ccccc1.
What is the InChIKey of 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is XHWYSVWEWFFCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO4/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/h3-5,9-10,18-19,26H,1-2,6-8,11-16H2,(H,28,29).
What are the key properties of 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid?
7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 411.49 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4,4-difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 22135372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).