4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

C18H18F3N3O3 — CID 139670457

IUPAC4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)N(CCCCO)C3(CCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)14-10-13(5-4-12(14)11-22)24-15(26)17(6-3-7-17)23(16(24)27)8-1-2-9-25/h4-5,10,25H,1-3,6-9H2
InChIKeyHBDDXTQZIBLWNI-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.04
Rot. Bonds5

About 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 139670457) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID139670457
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)N(CCCCO)C3(CCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)14-10-13(5-4-12(14)11-22)24-15(26)17(6-3-7-17)23(16(24)27)8-1-2-9-25/h4-5,10,25H,1-3,6-9H2
InChIKeyHBDDXTQZIBLWNI-UHFFFAOYSA-N
XLogP3.04
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 15345500
4-[2-hydroxy-3-(4-hydroxybutyl)-4,4-dimethyl-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170198667
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 86280583
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate
CID 15838447
4-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
CID 15951523
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
CID 134374837
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116909
(E)-3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
CID 15952994

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 139670457) is 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)N(CCCCO)C3(CCC3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HBDDXTQZIBLWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)14-10-13(5-4-12(14)11-22)24-15(26)17(6-3-7-17)23(16(24)27)8-1-2-9-25/h4-5,10,25H,1-3,6-9H2.
What are the key properties of 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 381.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 139670457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).