4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide

C29H31FN2O4 — CID 67375433

IUPAC4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
SMILESCCOCCC(=O)N(C(=O)C1CC(Cc2ccccc2)CN1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O4/c1-2-35-17-16-28(33)32(24-10-14-26(15-11-24)36-25-12-8-23(30)9-13-25)29(34)27-19-22(20-31-27)18-21-6-4-3-5-7-21/h3-15,22,27,31H,2,16-20H2,1H3
InChIKeyJZMFCIYZOLPCDN-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.12
Rot. Bonds10

About 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide

4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide (PubChem CID 67375433) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
PubChem CID67375433
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
SMILESCCOCCC(=O)N(C(=O)C1CC(Cc2ccccc2)CN1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O4/c1-2-35-17-16-28(33)32(24-10-14-26(15-11-24)36-25-12-8-23(30)9-13-25)29(34)27-19-22(20-31-27)18-21-6-4-3-5-7-21/h3-15,22,27,31H,2,16-20H2,1H3
InChIKeyJZMFCIYZOLPCDN-UHFFFAOYSA-N
XLogP5.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide (CID 67375433) is 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide is CCOCCC(=O)N(C(=O)C1CC(Cc2ccccc2)CN1)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is JZMFCIYZOLPCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-2-35-17-16-28(33)32(24-10-14-26(15-11-24)36-25-12-8-23(30)9-13-25)29(34)27-19-22(20-31-27)18-21-6-4-3-5-7-21/h3-15,22,27,31H,2,16-20H2,1H3.
What are the key properties of 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide?
4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-ethoxypropanoyl)-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67375433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).