4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile

C17H16F3N3O4 — CID 15345500

IUPAC4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)N(CCO)C3(CCOCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)13-9-12(2-1-11(13)10-21)23-14(25)16(3-7-27-8-4-16)22(5-6-24)15(23)26/h1-2,9,24H,3-8H2
InChIKeyVNWAHWKDHACADR-UHFFFAOYSA-N
MW383.33 g/mol
LogP1.89
Rot. Bonds3

About 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile

4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 15345500) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID15345500
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)N(CCO)C3(CCOCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)13-9-12(2-1-11(13)10-21)23-14(25)16(3-7-27-8-4-16)22(5-6-24)15(23)26/h1-2,9,24H,3-8H2
InChIKeyVNWAHWKDHACADR-UHFFFAOYSA-N
XLogP1.89
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 139670457
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065706
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143955967
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360653
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
1-(2-hydroxyethyl)-5,5-dimethyl-3-[4-methyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 143036897
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate
CID 15838447
4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 18704219

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile (CID 15345500) is 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)N(CCO)C3(CCOCC3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VNWAHWKDHACADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c18-17(19,20)13-9-12(2-1-11(13)10-21)23-14(25)16(3-7-27-8-4-16)22(5-6-24)15(23)26/h1-2,9,24H,3-8H2.
What are the key properties of 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 383.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 15345500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).