[4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate

C23H23F3N2O3 — CID 58956641

IUPAC[4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2CC(N3CCCC3=O)c3cc(C(F)(F)F)ccc3N2)cc1
InChIInChI=1S/C23H23F3N2O3/c1-2-22(30)31-16-8-5-14(6-9-16)19-13-20(28-11-3-4-21(28)29)17-12-15(23(24,25)26)7-10-18(17)27-19/h5-10,12,19-20,27H,2-4,11,13H2,1H3
InChIKeyRRLGFTKPJSALPU-UHFFFAOYSA-N
MW432.44 g/mol
LogP5.24
Rot. Bonds4

About [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate

[4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate (PubChem CID 58956641) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate
PubChem CID58956641
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name[4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2CC(N3CCCC3=O)c3cc(C(F)(F)F)ccc3N2)cc1
InChIInChI=1S/C23H23F3N2O3/c1-2-22(30)31-16-8-5-14(6-9-16)19-13-20(28-11-3-4-21(28)29)17-12-15(23(24,25)26)7-10-18(17)27-19/h5-10,12,19-20,27H,2-4,11,13H2,1H3
InChIKeyRRLGFTKPJSALPU-UHFFFAOYSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate?
The IUPAC name of [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate (CID 58956641) is [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate.
What is the SMILES notation for [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate?
The canonical SMILES for [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate is CCC(=O)Oc1ccc(C2CC(N3CCCC3=O)c3cc(C(F)(F)F)ccc3N2)cc1.
What is the InChIKey of [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate?
The InChIKey is RRLGFTKPJSALPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-2-22(30)31-16-8-5-14(6-9-16)19-13-20(28-11-3-4-21(28)29)17-12-15(23(24,25)26)7-10-18(17)27-19/h5-10,12,19-20,27H,2-4,11,13H2,1H3.
What are the key properties of [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate?
[4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate has a molecular weight of 432.44 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenyl] propanoate is sourced from PubChem (CID 58956641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).