N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H21FN2O3S — CID 46599827

IUPACN-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCCOc3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C20H21FN2O3S/c1-27-18-8-4-16(5-9-18)23-13-14(12-19(23)24)20(25)22-10-11-26-17-6-2-15(21)3-7-17/h2-9,14H,10-13H2,1H3,(H,22,25)
InChIKeyIHRMQMSRQGSLJD-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.10
Rot. Bonds7

About N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46599827) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46599827
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCCOc3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C20H21FN2O3S/c1-27-18-8-4-16(5-9-18)23-13-14(12-19(23)24)20(25)22-10-11-26-17-6-2-15(21)3-7-17/h2-9,14H,10-13H2,1H3,(H,22,25)
InChIKeyIHRMQMSRQGSLJD-UHFFFAOYSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785674
(3R)-N-[2-(4-chlorophenoxy)ethyl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30135344
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
1-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6485185
N-[2-(4-chlorophenoxy)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18273088
(3S)-N-[2-(4-fluorophenoxy)ethyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 37362337
1-(4-ethoxyphenyl)-N-[2-(3-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46400008
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234133
N-[2-(4-methylphenoxy)ethyl]-N'-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxamide
CID 40978685
1-(4-fluorophenyl)-N-heptyl-5-oxopyrrolidine-3-carboxamide
CID 17310603
(3R)-1-(4-fluorophenyl)-N-[2-(methanesulfonamido)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 39040356

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 46599827) is N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1ccc(N2CC(C(=O)NCCOc3ccc(F)cc3)CC2=O)cc1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IHRMQMSRQGSLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-27-18-8-4-16(5-9-18)23-13-14(12-19(23)24)20(25)22-10-11-26-17-6-2-15(21)3-7-17/h2-9,14H,10-13H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 388.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46599827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).