1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C21H19F5N2O3 — CID 55996075

IUPAC1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)C1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H19F5N2O3/c22-16-6-17(23)8-18(7-16)28-10-15(5-19(28)29)20(30)27-9-13-1-3-14(4-2-13)11-31-12-21(24,25)26/h1-4,6-8,15H,5,9-12H2,(H,27,30)
InChIKeyZYEYAPRSLVTMRD-UHFFFAOYSA-N
MW442.38 g/mol
LogP3.71
Rot. Bonds7

About 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide

1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 55996075) has the molecular formula C21H19F5N2O3 and a molecular weight of 442.38 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID55996075
Molecular FormulaC21H19F5N2O3
Molecular Weight442.38 g/mol
Exact Mass442.13
IUPAC Name1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)C1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H19F5N2O3/c22-16-6-17(23)8-18(7-16)28-10-15(5-19(28)29)20(30)27-9-13-1-3-14(4-2-13)11-31-12-21(24,25)26/h1-4,6-8,15H,5,9-12H2,(H,27,30)
InChIKeyZYEYAPRSLVTMRD-UHFFFAOYSA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113191135
1-(3,5-difluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 55997866
1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2955372
(3S)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976973
1-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 18157395
N-[(4-chlorophenyl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188634
1-(4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 6458569
(3R)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1339975
N-[(4-fluorophenyl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42881995
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109483
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640232

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 55996075) is 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(COCC(F)(F)F)cc1)C1CC(=O)N(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is ZYEYAPRSLVTMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O3/c22-16-6-17(23)8-18(7-16)28-10-15(5-19(28)29)20(30)27-9-13-1-3-14(4-2-13)11-31-12-21(24,25)26/h1-4,6-8,15H,5,9-12H2,(H,27,30).
What are the key properties of 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide?
1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 442.38 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-5-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55996075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).