butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide

C26H31FN4O4 — CID 163372882

IUPACbutane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESCCCC.N#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CNC(=O)C(O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O4.C4H10/c23-16-8-6-14(7-9-16)20(29)22(31)25-12-19(28)27-13-15(10-18(27)11-24)21(30)26-17-4-2-1-3-5-17;1-3-4-2/h1-9,15,18,20,29H,10,12-13H2,(H,25,31)(H,26,30);3-4H2,1-2H3
InChIKeyWZTAZEYTSIUXEW-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.16
Rot. Bonds7

About butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide

butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide (PubChem CID 163372882) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Namebutane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
PubChem CID163372882
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Namebutane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESCCCC.N#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CNC(=O)C(O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O4.C4H10/c23-16-8-6-14(7-9-16)20(29)22(31)25-12-19(28)27-13-15(10-18(27)11-24)21(30)26-17-4-2-1-3-5-17;1-3-4-2/h1-9,15,18,20,29H,10,12-13H2,(H,25,31)(H,26,30);3-4H2,1-2H3
InChIKeyWZTAZEYTSIUXEW-UHFFFAOYSA-N
XLogP3.16
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide (CID 163372882) is butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide is CCCC.N#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CNC(=O)C(O)c1ccc(F)cc1.
What is the InChIKey of butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is WZTAZEYTSIUXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4.C4H10/c23-16-8-6-14(7-9-16)20(29)22(31)25-12-19(28)27-13-15(10-18(27)11-24)21(30)26-17-4-2-1-3-5-17;1-3-4-2/h1-9,15,18,20,29H,10,12-13H2,(H,25,31)(H,26,30);3-4H2,1-2H3.
What are the key properties of butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163372882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).