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

C22H21FN4O4 — CID 163372883

IUPAC5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESN#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CNC(=O)C(O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O4/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/h1-9,15,18,20,29H,10,12-13H2,(H,25,31)(H,26,30)
InChIKeyQLZXPCBJGIDWSI-UHFFFAOYSA-N
MW424.43 g/mol
LogP1.35
Rot. Bonds6

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

5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide (PubChem CID 163372883) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
PubChem CID163372883
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
SMILESN#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CNC(=O)C(O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O4/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/h1-9,15,18,20,29H,10,12-13H2,(H,25,31)(H,26,30)
InChIKeyQLZXPCBJGIDWSI-UHFFFAOYSA-N
XLogP1.35
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide (CID 163372883) is 5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide is N#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CNC(=O)C(O)c1ccc(F)cc1.
What is the InChIKey of 5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is QLZXPCBJGIDWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/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/h1-9,15,18,20,29H,10,12-13H2,(H,25,31)(H,26,30).
What are the key properties of 5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide?
5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 424.43 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[2-[[2-(4-fluorophenyl)-2-hydroxyacetyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163372883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).