7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid

C22H26F3NO4 — CID 10151137

IUPAC7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@H]1/C=C/C(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H26F3NO4/c23-22(24,25)19-8-5-4-7-16(19)15-18(27)12-10-17-11-13-20(28)26(17)14-6-2-1-3-9-21(29)30/h4-5,7-8,10,12,17H,1-3,6,9,11,13-15H2,(H,29,30)/b12-10+/t17-/m1/s1
InChIKeyNQXAQINHVMIMMX-DPCFLFMUSA-N
MW425.45 g/mol
LogP4.40
Rot. Bonds11

About 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid

7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid (PubChem CID 10151137) has the molecular formula C22H26F3NO4 and a molecular weight of 425.45 g/mol. Its IUPAC name is 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid
PubChem CID10151137
Molecular FormulaC22H26F3NO4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@H]1/C=C/C(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H26F3NO4/c23-22(24,25)19-8-5-4-7-16(19)15-18(27)12-10-17-11-13-20(28)26(17)14-6-2-1-3-9-21(29)30/h4-5,7-8,10,12,17H,1-3,6,9,11,13-15H2,(H,29,30)/b12-10+/t17-/m1/s1
InChIKeyNQXAQINHVMIMMX-DPCFLFMUSA-N
XLogP4.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid (CID 10151137) is 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@H]1/C=C/C(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid?
The InChIKey is NQXAQINHVMIMMX-DPCFLFMUSA-N. The full InChI is InChI=1S/C22H26F3NO4/c23-22(24,25)19-8-5-4-7-16(19)15-18(27)12-10-17-11-13-20(28)26(17)14-6-2-1-3-9-21(29)30/h4-5,7-8,10,12,17H,1-3,6,9,11,13-15H2,(H,29,30)/b12-10+/t17-/m1/s1.
What are the key properties of 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid?
7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid has a molecular weight of 425.45 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5S)-2-oxo-5-[(E)-3-oxo-4-[2-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10151137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).