1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide

C16H20ClFN2O3 — CID 4110545

IUPAC1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClFN2O3/c1-2-23-7-3-6-19-16(22)11-8-15(21)20(10-11)12-4-5-14(18)13(17)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,19,22)
InChIKeyCWWKYNTUNGTYQV-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.37
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 4110545) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID4110545
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOCCCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H20ClFN2O3/c1-2-23-7-3-6-19-16(22)11-8-15(21)20(10-11)12-4-5-14(18)13(17)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,19,22)
InChIKeyCWWKYNTUNGTYQV-UHFFFAOYSA-N
XLogP2.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide (CID 4110545) is 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide is CCOCCCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CWWKYNTUNGTYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-2-23-7-3-6-19-16(22)11-8-15(21)20(10-11)12-4-5-14(18)13(17)9-12/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,19,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 342.80 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4110545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).