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

C15H18ClFN2O2 — CID 5195231

IUPACN-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H18ClFN2O2/c1-2-3-6-18-15(21)10-7-14(20)19(9-10)11-4-5-13(17)12(16)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,21)
InChIKeyMMPOJIGPZAVXIO-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.75
Rot. Bonds5

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

N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 5195231) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID5195231
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC NameN-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H18ClFN2O2/c1-2-3-6-18-15(21)10-7-14(20)19(9-10)11-4-5-13(17)12(16)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,21)
InChIKeyMMPOJIGPZAVXIO-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 5195231) is N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is CCCCNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MMPOJIGPZAVXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-2-3-6-18-15(21)10-7-14(20)19(9-10)11-4-5-13(17)12(16)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,21).
What are the key properties of N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 312.77 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 5195231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).