7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C22H30F3NO4 — CID 10113454

IUPAC7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3NO4/c23-22(24,25)17-7-5-6-16(14-17)15-19(27)11-9-18-10-12-20(28)26(18)13-4-2-1-3-8-21(29)30/h5-7,14,18-19,27H,1-4,8-13,15H2,(H,29,30)/t18-,19+/m0/s1
InChIKeyBGIIQHLOAQSIFC-RBUKOAKNSA-N
MW429.48 g/mol
LogP4.42
Rot. Bonds12

About 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 10113454) has the molecular formula C22H30F3NO4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID10113454
Molecular FormulaC22H30F3NO4
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3NO4/c23-22(24,25)17-7-5-6-16(14-17)15-19(27)11-9-18-10-12-20(28)26(18)13-4-2-1-3-8-21(29)30/h5-7,14,18-19,27H,1-4,8-13,15H2,(H,29,30)/t18-,19+/m0/s1
InChIKeyBGIIQHLOAQSIFC-RBUKOAKNSA-N
XLogP4.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.42
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

(5S)-5-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 10127556
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
CID 90870086
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid
CID 163580027
ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 20801281
7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
CID 67317839
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69269978

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 10113454) is 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is BGIIQHLOAQSIFC-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H30F3NO4/c23-22(24,25)17-7-5-6-16(14-17)15-19(27)11-9-18-10-12-20(28)26(18)13-4-2-1-3-8-21(29)30/h5-7,14,18-19,27H,1-4,8-13,15H2,(H,29,30)/t18-,19+/m0/s1.
What are the key properties of 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 429.48 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10113454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).