4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

C15H12F3N3O3 — CID 146065705

IUPAC4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]12CCOC2
InChIInChI=1S/C15H12F3N3O3/c1-20-13(23)21(12(22)14(20)4-5-24-8-14)10-3-2-9(7-19)11(6-10)15(16,17)18/h2-3,6H,4-5,8H2,1H3/t14-/m1/s1
InChIKeyGKZWTTZXXUWMQZ-CQSZACIVSA-N
MW339.27 g/mol
LogP2.13
Rot. Bonds1

About 4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 146065705) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID146065705
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]12CCOC2
InChIInChI=1S/C15H12F3N3O3/c1-20-13(23)21(12(22)14(20)4-5-24-8-14)10-3-2-9(7-19)11(6-10)15(16,17)18/h2-3,6H,4-5,8H2,1H3/t14-/m1/s1
InChIKeyGKZWTTZXXUWMQZ-CQSZACIVSA-N
XLogP2.13
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065706
4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 15345500
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139685194
4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 139670457
4-[4-ethyl-4-(4-hydroxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448771
4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143955967
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 139310295
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
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-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (CID 146065705) is 4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]12CCOC2.
What is the InChIKey of 4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GKZWTTZXXUWMQZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c1-20-13(23)21(12(22)14(20)4-5-24-8-14)10-3-2-9(7-19)11(6-10)15(16,17)18/h2-3,6H,4-5,8H2,1H3/t14-/m1/s1.
What are the key properties of 4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 339.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146065705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).