ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate

C21H24F3N5O4 — CID 164614683

IUPACethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(c2ccccc2)N1C(=O)c1cn(CCCNC(=O)C(F)(F)F)nn1
InChIInChI=1S/C21H24F3N5O4/c1-2-33-19(31)17-10-9-16(14-7-4-3-5-8-14)29(17)18(30)15-13-28(27-26-15)12-6-11-25-20(32)21(22,23)24/h3-5,7-8,13,16-17H,2,6,9-12H2,1H3,(H,25,32)
InChIKeyCDBJJPCFZVVCER-UHFFFAOYSA-N
MW467.45 g/mol
LogP2.26
Rot. Bonds8

About ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate

ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 164614683) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID164614683
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Nameethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(c2ccccc2)N1C(=O)c1cn(CCCNC(=O)C(F)(F)F)nn1
InChIInChI=1S/C21H24F3N5O4/c1-2-33-19(31)17-10-9-16(14-7-4-3-5-8-14)29(17)18(30)15-13-28(27-26-15)12-6-11-25-20(32)21(22,23)24/h3-5,7-8,13,16-17H,2,6,9-12H2,1H3,(H,25,32)
InChIKeyCDBJJPCFZVVCER-UHFFFAOYSA-N
XLogP2.26
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 164614683) is ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCC(c2ccccc2)N1C(=O)c1cn(CCCNC(=O)C(F)(F)F)nn1.
What is the InChIKey of ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is CDBJJPCFZVVCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4/c1-2-33-19(31)17-10-9-16(14-7-4-3-5-8-14)29(17)18(30)15-13-28(27-26-15)12-6-11-25-20(32)21(22,23)24/h3-5,7-8,13,16-17H,2,6,9-12H2,1H3,(H,25,32).
What are the key properties of ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate?
ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 467.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 164614683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).