7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid

C23H28F3NO4 — CID 89441723

IUPAC7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(=O)CC1=CCC=CC(C(F)(F)F)=C1
InChIInChI=1S/C23H28F3NO4/c24-23(25,26)18-8-5-4-7-17(15-18)16-20(28)12-10-19-11-13-21(29)27(19)14-6-2-1-3-9-22(30)31/h5,7-8,10,12,15,19H,1-4,6,9,11,13-14,16H2,(H,30,31)/b12-10+/t19-/m0/s1
InChIKeyVRDPAONFWWZXQI-RDELFYGPSA-N
MW439.47 g/mol
LogP4.90
Rot. Bonds11

About 7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid

7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid (PubChem CID 89441723) has the molecular formula C23H28F3NO4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid
PubChem CID89441723
Molecular FormulaC23H28F3NO4
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Name7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(=O)CC1=CCC=CC(C(F)(F)F)=C1
InChIInChI=1S/C23H28F3NO4/c24-23(25,26)18-8-5-4-7-17(15-18)16-20(28)12-10-19-11-13-21(29)27(19)14-6-2-1-3-9-22(30)31/h5,7-8,10,12,15,19H,1-4,6,9,11,13-14,16H2,(H,30,31)/b12-10+/t19-/m0/s1
InChIKeyVRDPAONFWWZXQI-RDELFYGPSA-N
XLogP4.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.90
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-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid (CID 89441723) is 7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(=O)CC1=CCC=CC(C(F)(F)F)=C1.
What is the InChIKey of 7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid?
The InChIKey is VRDPAONFWWZXQI-RDELFYGPSA-N. The full InChI is InChI=1S/C23H28F3NO4/c24-23(25,26)18-8-5-4-7-17(15-18)16-20(28)12-10-19-11-13-21(29)27(19)14-6-2-1-3-9-22(30)31/h5,7-8,10,12,15,19H,1-4,6,9,11,13-14,16H2,(H,30,31)/b12-10+/t19-/m0/s1.
What are the key properties of 7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid?
7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid has a molecular weight of 439.47 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-2-oxo-5-[(E)-3-oxo-4-[6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]but-1-enyl]pyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 89441723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).