1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide

C21H16F4N2O2 — CID 90550599

IUPAC1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C21H16F4N2O2/c22-17-6-8-18(9-7-17)27-13-15(12-19(27)28)20(29)26-10-2-4-14-3-1-5-16(11-14)21(23,24)25/h1,3,5-9,11,15H,10,12-13H2,(H,26,29)
InChIKeyGBXKMHSRSMHDEI-UHFFFAOYSA-N
MW404.36 g/mol
LogP3.37
Rot. Bonds3

About 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide

1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide (PubChem CID 90550599) has the molecular formula C21H16F4N2O2 and a molecular weight of 404.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
PubChem CID90550599
Molecular FormulaC21H16F4N2O2
Molecular Weight404.36 g/mol
Exact Mass404.11
IUPAC Name1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C21H16F4N2O2/c22-17-6-8-18(9-7-17)27-13-15(12-19(27)28)20(29)26-10-2-4-14-3-1-5-16(11-14)21(23,24)25/h1,3,5-9,11,15H,10,12-13H2,(H,26,29)
InChIKeyGBXKMHSRSMHDEI-UHFFFAOYSA-N
XLogP3.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-fluorophenyl)prop-2-ynyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90548213
1-(4-methylphenyl)-5-oxo-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]pyrrolidine-3-carboxamide
CID 90575918
1-(4-methylphenyl)-5-oxo-N-(3-phenylprop-2-ynyl)pyrrolidine-3-carboxamide
CID 51332420
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-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90551382
1-(4-methoxyphenyl)-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46109930
(3S)-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-propylpyrrolidine-3-carboxamide
CID 126165123
1-(3-bromophenyl)-5-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide
CID 90550958
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 40977684
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
(3R)-1-(4-bromophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 1109938
(3R)-1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 702195

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide (CID 90550599) is 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide?
The InChIKey is GBXKMHSRSMHDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O2/c22-17-6-8-18(9-7-17)27-13-15(12-19(27)28)20(29)26-10-2-4-14-3-1-5-16(11-14)21(23,24)25/h1,3,5-9,11,15H,10,12-13H2,(H,26,29).
What are the key properties of 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide?
1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide has a molecular weight of 404.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-oxo-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90550599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).