3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile

C21H24FN5O3 — CID 121437613

IUPAC3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile
SMILESC[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C21H24FN5O3/c1-13-12-26(6-7-27(13)17-9-14(11-23)8-16(22)10-17)18(28)4-5-21(15-2-3-15)19(29)24-20(30)25-21/h8-10,13,15H,2-7,12H2,1H3,(H2,24,25,29,30)/t13-,21?/m0/s1
InChIKeyYOLARCCEGZOTQI-JRTLGTJJSA-N
MW413.45 g/mol
LogP1.50
Rot. Bonds5

About 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile

3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile (PubChem CID 121437613) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile
PubChem CID121437613
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile
SMILESC[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C21H24FN5O3/c1-13-12-26(6-7-27(13)17-9-14(11-23)8-16(22)10-17)18(28)4-5-21(15-2-3-15)19(29)24-20(30)25-21/h8-10,13,15H,2-7,12H2,1H3,(H2,24,25,29,30)/t13-,21?/m0/s1
InChIKeyYOLARCCEGZOTQI-JRTLGTJJSA-N
XLogP1.50
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-5-[3-[(3R)-3-methyl-4-phenylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437710
5-cyclopropyl-5-[3-[(3S)-3-methyl-4-pyrimidin-5-ylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437664
5-cyclopropyl-5-[3-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437603
5-cyclopropyl-5-[3-[(3S)-3,4-dimethylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 134368735
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(2,5-dimethyl-1H-pyrrol-3-yl)imidazolidine-2,4-dione
CID 141489086
5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-(1H-pyrrol-3-yl)imidazolidine-2,4-dione
CID 141489087
5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437573
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
CID 148755454
(5R)-5-cyclopropyl-5-[(2R)-3-[(3S)-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
CID 121448637
(5S)-5-cyclopropyl-5-[3-[(5R)-7,8-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 163196430
(5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]propyl]imidazolidine-2,4-dione
CID 166935727
3-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione
CID 147941137

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile (CID 121437613) is 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile is C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile?
The InChIKey is YOLARCCEGZOTQI-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-13-12-26(6-7-27(13)17-9-14(11-23)8-16(22)10-17)18(28)4-5-21(15-2-3-15)19(29)24-20(30)25-21/h8-10,13,15H,2-7,12H2,1H3,(H2,24,25,29,30)/t13-,21?/m0/s1.
What are the key properties of 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile?
3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile has a molecular weight of 413.45 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[3-(4-cyclopropyl-2,5-dioxoimidazolidin-4-yl)propanoyl]-2-methylpiperazin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 121437613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).