N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C23H26ClFN2O3 — CID 4095917

IUPACN-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(C(C)NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)cc1
InChIInChI=1S/C23H26ClFN2O3/c1-3-4-11-30-19-8-5-16(6-9-19)15(2)26-23(29)17-12-22(28)27(14-17)18-7-10-21(25)20(24)13-18/h5-10,13,15,17H,3-4,11-12,14H2,1-2H3,(H,26,29)
InChIKeyYLUGGUBBGSVPFQ-UHFFFAOYSA-N
MW432.92 g/mol
LogP4.89
Rot. Bonds8

About N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 4095917) has the molecular formula C23H26ClFN2O3 and a molecular weight of 432.92 g/mol. Its IUPAC name is N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID4095917
Molecular FormulaC23H26ClFN2O3
Molecular Weight432.92 g/mol
Exact Mass432.16
IUPAC NameN-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCOc1ccc(C(C)NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)cc1
InChIInChI=1S/C23H26ClFN2O3/c1-3-4-11-30-19-8-5-16(6-9-19)15(2)26-23(29)17-12-22(28)27(14-17)18-7-10-21(25)20(24)13-18/h5-10,13,15,17H,3-4,11-12,14H2,1-2H3,(H,26,29)
InChIKeyYLUGGUBBGSVPFQ-UHFFFAOYSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.89
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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Related Compounds

(3R)-N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2253384
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2856431
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46921272
(3S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30805561
(3R)-1-(4-chlorophenyl)-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 684343
(3S)-N-(4-butoxyphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529015
(3S)-1-(3-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29094847
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 112764157
1-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 110876770
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
CID 3469819
1-(4-ethoxyphenyl)-5-oxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 18270743

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 4095917) is N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is CCCCOc1ccc(C(C)NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)cc1.
What is the InChIKey of N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YLUGGUBBGSVPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O3/c1-3-4-11-30-19-8-5-16(6-9-19)15(2)26-23(29)17-12-22(28)27(14-17)18-7-10-21(25)20(24)13-18/h5-10,13,15,17H,3-4,11-12,14H2,1-2H3,(H,26,29).
What are the key properties of N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 432.92 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butoxyphenyl)ethyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4095917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).