N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C21H17F3N2O2 — CID 46485210

IUPACN-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C21H17F3N2O2/c1-2-14-5-4-8-18(10-14)25-20(28)16-11-19(27)26(13-16)12-15-6-3-7-17(9-15)21(22,23)24/h1,3-10,16H,11-13H2,(H,25,28)
InChIKeyAARLVKCEXKTVRY-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.67
Rot. Bonds4

About N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide

N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 46485210) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID46485210
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC NameN-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C21H17F3N2O2/c1-2-14-5-4-8-18(10-14)25-20(28)16-11-19(27)26(13-16)12-15-6-3-7-17(9-15)21(22,23)24/h1,3-10,16H,11-13H2,(H,25,28)
InChIKeyAARLVKCEXKTVRY-UHFFFAOYSA-N
XLogP3.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.67
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-(difluoromethoxy)phenyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55743073
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46491839
N-[4-(2-methoxyethoxy)phenyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55763241
1-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 55757120
N-(2-iodophenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55738631
N-(2-amino-2-methylpropyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119627320
5-oxo-N-[4-(1,3-thiazol-2-yl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55757382
5-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55756656
5-oxo-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55853989
2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119249849
N-[(4-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46489423
5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide
CID 60556882

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 46485210) is N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is C#Cc1cccc(NC(=O)C2CC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is AARLVKCEXKTVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c1-2-14-5-4-8-18(10-14)25-20(28)16-11-19(27)26(13-16)12-15-6-3-7-17(9-15)21(22,23)24/h1,3-10,16H,11-13H2,(H,25,28).
What are the key properties of N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 386.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46485210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).