N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C26H22FN3O3 — CID 55898838

IUPACN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESN#CCc1ccc(OCc2ccccc2NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1
InChIInChI=1S/C26H22FN3O3/c27-22-6-2-4-8-24(22)30-16-20(15-25(30)31)26(32)29-23-7-3-1-5-19(23)17-33-21-11-9-18(10-12-21)13-14-28/h1-12,20H,13,15-17H2,(H,29,32)
InChIKeyCLMSOTKQRZWHQG-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.46
Rot. Bonds7

About N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55898838) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55898838
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESN#CCc1ccc(OCc2ccccc2NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1
InChIInChI=1S/C26H22FN3O3/c27-22-6-2-4-8-24(22)30-16-20(15-25(30)31)26(32)29-23-7-3-1-5-19(23)17-33-21-11-9-18(10-12-21)13-14-28/h1-12,20H,13,15-17H2,(H,29,32)
InChIKeyCLMSOTKQRZWHQG-UHFFFAOYSA-N
XLogP4.46
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-5-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 55507733
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43042241
1-[(4-methylphenyl)methyl]-5-oxo-N-[2-(phenoxymethyl)phenyl]pyrrolidine-3-carboxamide
CID 167901703
1-(2-fluorophenyl)-5-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 51176548
(3S)-N-[2-(cyclopropylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30844050
(3S)-N-[2-(4-fluorophenoxy)ethyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 37362337
(3S)-1-(4-ethoxyphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6549615
(3S)-N-(3-chloro-2-methylphenyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30845832
(3R)-1-(2-fluorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 37004962
(3S)-1-(4-ethoxyphenyl)-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1085389
(3S)-N-(2-fluorophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7456530
(3S)-N-(2,4-dichlorophenyl)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30932440

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 55898838) is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is N#CCc1ccc(OCc2ccccc2NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1.
What is the InChIKey of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CLMSOTKQRZWHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c27-22-6-2-4-8-24(22)30-16-20(15-25(30)31)26(32)29-23-7-3-1-5-19(23)17-33-21-11-9-18(10-12-21)13-14-28/h1-12,20H,13,15-17H2,(H,29,32).
What are the key properties of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55898838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).