ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine

C32H36F4N2O4 — CID 144811434

IUPACethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine
SMILESCC.FC(F)(F)c1cc(CCCN2CCCC2)cc2c1OCCO2.NC(=O)C(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H20F3NO2.C14H10FNO2.C2H6/c17-16(18,19)13-10-12(4-3-7-20-5-1-2-6-20)11-14-15(13)22-9-8-21-14;15-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(17)14(16)18;1-2/h10-11H,1-9H2;1-8H,(H2,16,18);1-2H3
InChIKeyBKUFHLONLSWLIG-UHFFFAOYSA-N
MW588.64 g/mol
LogP6.69
Rot. Bonds7

About ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine

ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine (PubChem CID 144811434) has the molecular formula C32H36F4N2O4 and a molecular weight of 588.64 g/mol. Its IUPAC name is ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine.

Molecular Properties

Compound Nameethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine
PubChem CID144811434
Molecular FormulaC32H36F4N2O4
Molecular Weight588.64 g/mol
Exact Mass588.26
IUPAC Nameethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine
SMILESCC.FC(F)(F)c1cc(CCCN2CCCC2)cc2c1OCCO2.NC(=O)C(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H20F3NO2.C14H10FNO2.C2H6/c17-16(18,19)13-10-12(4-3-7-20-5-1-2-6-20)11-14-15(13)22-9-8-21-14;15-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(17)14(16)18;1-2/h10-11H,1-9H2;1-8H,(H2,16,18);1-2H3
InChIKeyBKUFHLONLSWLIG-UHFFFAOYSA-N
XLogP6.69
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine?
The IUPAC name of ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine (CID 144811434) is ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine.
What is the SMILES notation for ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine?
The canonical SMILES for ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine is CC.FC(F)(F)c1cc(CCCN2CCCC2)cc2c1OCCO2.NC(=O)C(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine?
The InChIKey is BKUFHLONLSWLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2.C14H10FNO2.C2H6/c17-16(18,19)13-10-12(4-3-7-20-5-1-2-6-20)11-14-15(13)22-9-8-21-14;15-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(17)14(16)18;1-2/h10-11H,1-9H2;1-8H,(H2,16,18);1-2H3.
What are the key properties of ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine?
ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine has a molecular weight of 588.64 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine is sourced from PubChem (CID 144811434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).