ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate

C24H27F3N2O3 — CID 162414088

IUPACethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)C(C)C1CCC(c2ccccc2)N1/C(=N/OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3/c1-3-31-22(30)17(2)20-14-15-21(19-12-8-5-9-13-19)29(20)23(24(25,26)27)28-32-16-18-10-6-4-7-11-18/h4-13,17,20-21H,3,14-16H2,1-2H3/b28-23+
InChIKeyUFJFUJLAGFGPFK-WEMUOSSPSA-N
MW448.49 g/mol
LogP5.48
Rot. Bonds7

About ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate

ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate (PubChem CID 162414088) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate
PubChem CID162414088
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Nameethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)C(C)C1CCC(c2ccccc2)N1/C(=N/OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3/c1-3-31-22(30)17(2)20-14-15-21(19-12-8-5-9-13-19)29(20)23(24(25,26)27)28-32-16-18-10-6-4-7-11-18/h4-13,17,20-21H,3,14-16H2,1-2H3/b28-23+
InChIKeyUFJFUJLAGFGPFK-WEMUOSSPSA-N
XLogP5.48
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate?
The IUPAC name of ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate (CID 162414088) is ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate?
The canonical SMILES for ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate is CCOC(=O)C(C)C1CCC(c2ccccc2)N1/C(=N/OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate?
The InChIKey is UFJFUJLAGFGPFK-WEMUOSSPSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-3-31-22(30)17(2)20-14-15-21(19-12-8-5-9-13-19)29(20)23(24(25,26)27)28-32-16-18-10-6-4-7-11-18/h4-13,17,20-21H,3,14-16H2,1-2H3/b28-23+.
What are the key properties of ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate?
ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate has a molecular weight of 448.49 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-phenyl-1-[(E)-N-phenylmethoxy-C-(trifluoromethyl)carbonimidoyl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 162414088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).