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

C16H14F3N3O2 — CID 18704219

IUPAC4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)12-8-11(5-4-10(12)9-20)22-13(23)15(21-14(22)24)6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,21,24)
InChIKeyVGNMSSMASKMPEJ-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.34
Rot. Bonds1

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

4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 18704219) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID18704219
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)12-8-11(5-4-10(12)9-20)22-13(23)15(21-14(22)24)6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,21,24)
InChIKeyVGNMSSMASKMPEJ-UHFFFAOYSA-N
XLogP3.34
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139685194
4-(8-methyl-2-methylidene-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139310735
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235199
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-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
2-(trifluoromethyl)-4-(3,3,5-trimethyl-2-oxoindol-1-yl)benzonitrile
CID 156558710
4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448737
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 141160952
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile (CID 18704219) is 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is VGNMSSMASKMPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c17-16(18,19)12-8-11(5-4-10(12)9-20)22-13(23)15(21-14(22)24)6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,21,24).
What are the key properties of 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile?
4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 337.30 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 18704219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).