2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile

C22H20F3N3O2 — CID 68789215

IUPAC2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile
SMILESCCC1(Cc2ccc(F)cc2)NC(=O)C(C(C)c2c(C#N)ccc(F)c2F)NC1=O
InChIInChI=1S/C22H20F3N3O2/c1-3-22(10-13-4-7-15(23)8-5-13)21(30)27-19(20(29)28-22)12(2)17-14(11-26)6-9-16(24)18(17)25/h4-9,12,19H,3,10H2,1-2H3,(H,27,30)(H,28,29)
InChIKeySTLTZHINCLYNRU-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.09
Rot. Bonds5

About 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile

2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile (PubChem CID 68789215) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile.

Molecular Properties

Compound Name2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile
PubChem CID68789215
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile
SMILESCCC1(Cc2ccc(F)cc2)NC(=O)C(C(C)c2c(C#N)ccc(F)c2F)NC1=O
InChIInChI=1S/C22H20F3N3O2/c1-3-22(10-13-4-7-15(23)8-5-13)21(30)27-19(20(29)28-22)12(2)17-14(11-26)6-9-16(24)18(17)25/h4-9,12,19H,3,10H2,1-2H3,(H,27,30)(H,28,29)
InChIKeySTLTZHINCLYNRU-UHFFFAOYSA-N
XLogP3.09
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(4-cyanophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10127183
Denagliptin
CID 9887755
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one
CID 11236208
(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxamide
CID 9827677
(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide
CID 10436842
(2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-2,5-dioxopiperazin-1-yl]-N,N-dimethylethanamide
CID 11465834
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]acetamide
CID 11590596
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-methylacetamide
CID 11662784
(4R)-N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxamide
CID 44289107
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-2,2-diphenylacetamide
CID 5082502
3,6-Dibenzyl-2,5-dioxopiperazine
CID 16829

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile?
The IUPAC name of 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile (CID 68789215) is 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile.
What is the SMILES notation for 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile?
The canonical SMILES for 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile is CCC1(Cc2ccc(F)cc2)NC(=O)C(C(C)c2c(C#N)ccc(F)c2F)NC1=O.
What is the InChIKey of 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile?
The InChIKey is STLTZHINCLYNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-3-22(10-13-4-7-15(23)8-5-13)21(30)27-19(20(29)28-22)12(2)17-14(11-26)6-9-16(24)18(17)25/h4-9,12,19H,3,10H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile?
2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile has a molecular weight of 415.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-ethyl-5-[(4-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]ethyl]-3,4-difluorobenzonitrile is sourced from PubChem (CID 68789215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).