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

C23H21F3N2O3 — CID 90575918

IUPAC1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCC#CCOc3cccc(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C23H21F3N2O3/c1-16-7-9-19(10-8-16)28-15-17(13-21(28)29)22(30)27-11-2-3-12-31-20-6-4-5-18(14-20)23(24,25)26/h4-10,14,17H,11-13,15H2,1H3,(H,27,30)
InChIKeyKYEOSDUADVOFMG-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.57
Rot. Bonds5

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

1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide (PubChem CID 90575918) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide
PubChem CID90575918
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCC#CCOc3cccc(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C23H21F3N2O3/c1-16-7-9-19(10-8-16)28-15-17(13-21(28)29)22(30)27-11-2-3-12-31-20-6-4-5-18(14-20)23(24,25)26/h4-10,14,17H,11-13,15H2,1H3,(H,27,30)
InChIKeyKYEOSDUADVOFMG-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide
CID 90575920
1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90550599
1-(4-fluorophenyl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-5-oxopyrrolidine-3-carboxamide
CID 90579375
1-(4-methoxyphenyl)-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46109930
1-(4-methylphenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154055
1-(4-methylphenyl)-5-oxo-N-(3-phenylprop-2-ynyl)pyrrolidine-3-carboxamide
CID 51332420
N-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 21230150
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
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 40977684
1-(4-ethoxyphenyl)-5-oxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 18270743
1-(4-methylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 18209545

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide (CID 90575918) is 1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCC#CCOc3cccc(C(F)(F)F)c3)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide?
The InChIKey is KYEOSDUADVOFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-16-7-9-19(10-8-16)28-15-17(13-21(28)29)22(30)27-11-2-3-12-31-20-6-4-5-18(14-20)23(24,25)26/h4-10,14,17H,11-13,15H2,1H3,(H,27,30).
What are the key properties of 1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide?
1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90575918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).