ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate

C24H32F3NO4 — CID 20801281

IUPACethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1CCC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H32F3NO4/c1-2-32-23(31)10-5-3-4-6-15-28-20(12-14-22(28)30)11-13-21(29)17-18-8-7-9-19(16-18)24(25,26)27/h7-9,16,20H,2-6,10-15,17H2,1H3
InChIKeyWIAFNUCNEGYUMU-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.10
Rot. Bonds13

About ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate

ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate (PubChem CID 20801281) has the molecular formula C24H32F3NO4 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
PubChem CID20801281
Molecular FormulaC24H32F3NO4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Nameethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CCC1CCC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H32F3NO4/c1-2-32-23(31)10-5-3-4-6-15-28-20(12-14-22(28)30)11-13-21(29)17-18-8-7-9-19(16-18)24(25,26)27/h7-9,16,20H,2-6,10-15,17H2,1H3
InChIKeyWIAFNUCNEGYUMU-UHFFFAOYSA-N
XLogP5.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate (CID 20801281) is ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CCC1CCC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate?
The InChIKey is WIAFNUCNEGYUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3NO4/c1-2-32-23(31)10-5-3-4-6-15-28-20(12-14-22(28)30)11-13-21(29)17-18-8-7-9-19(16-18)24(25,26)27/h7-9,16,20H,2-6,10-15,17H2,1H3.
What are the key properties of ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate?
ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate has a molecular weight of 455.52 g/mol, XLogP of 5.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 20801281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).