1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide

C23H21F3N2O4 — CID 90575920

IUPAC1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCC#CCOc3cccc(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C23H21F3N2O4/c1-31-19-9-7-18(8-10-19)28-15-16(13-21(28)29)22(30)27-11-2-3-12-32-20-6-4-5-17(14-20)23(24,25)26/h4-10,14,16H,11-13,15H2,1H3,(H,27,30)
InChIKeyRRRQIRQJBNGXAH-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.27
Rot. Bonds6

About 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide

1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide (PubChem CID 90575920) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide
PubChem CID90575920
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCC#CCOc3cccc(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C23H21F3N2O4/c1-31-19-9-7-18(8-10-19)28-15-16(13-21(28)29)22(30)27-11-2-3-12-32-20-6-4-5-17(14-20)23(24,25)26/h4-10,14,16H,11-13,15H2,1H3,(H,27,30)
InChIKeyRRRQIRQJBNGXAH-UHFFFAOYSA-N
XLogP3.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide
CID 90575918
1-(4-methoxyphenyl)-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46109930
1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90550599
1-(4-methoxyphenyl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 121078859
(3R)-1-(4-methoxyphenyl)-5-oxo-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]pyrrolidine-3-carboxamide
CID 39342192
1-(4-fluorophenyl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-5-oxopyrrolidine-3-carboxamide
CID 90579375
(3S)-N-ethyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673036
1-(4-ethoxyphenyl)-N-[2-(3-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46400008
3-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249977
N-(4-naphthalen-1-yloxybut-2-ynyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90578157
(3S)-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-propylpyrrolidine-3-carboxamide
CID 126165123
N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785674

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide (CID 90575920) is 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NCC#CCOc3cccc(C(F)(F)F)c3)CC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide?
The InChIKey is RRRQIRQJBNGXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-31-19-9-7-18(8-10-19)28-15-16(13-21(28)29)22(30)27-11-2-3-12-32-20-6-4-5-17(14-20)23(24,25)26/h4-10,14,16H,11-13,15H2,1H3,(H,27,30).
What are the key properties of 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide?
1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90575920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).