4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile

C16H14F3N3O4 — CID 139685194

IUPAC4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)OCC2(CO1)NC(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O
InChIInChI=1S/C16H14F3N3O4/c1-14(2)25-7-15(8-26-14)12(23)22(13(24)21-15)10-4-3-9(6-20)11(5-10)16(17,18)19/h3-5H,7-8H2,1-2H3,(H,21,24)
InChIKeyWKAOYKPVTWDRSI-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.15
Rot. Bonds1

About 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile

4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 139685194) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID139685194
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC Name4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)OCC2(CO1)NC(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O
InChIInChI=1S/C16H14F3N3O4/c1-14(2)25-7-15(8-26-14)12(23)22(13(24)21-15)10-4-3-9(6-20)11(5-10)16(17,18)19/h3-5H,7-8H2,1-2H3,(H,21,24)
InChIKeyWKAOYKPVTWDRSI-UHFFFAOYSA-N
XLogP2.15
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.15
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-(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
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-(8-methyl-2-methylidene-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139310735
4-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235199
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
2-(trifluoromethyl)-4-(3,3,5-trimethyl-2-oxoindol-1-yl)benzonitrile
CID 156558710
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-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065706
4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448737
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756

Frequently Asked Questions

What is the IUPAC name of 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile (CID 139685194) is 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile is CC1(C)OCC2(CO1)NC(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O.
What is the InChIKey of 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is WKAOYKPVTWDRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4/c1-14(2)25-7-15(8-26-14)12(23)22(13(24)21-15)10-4-3-9(6-20)11(5-10)16(17,18)19/h3-5H,7-8H2,1-2H3,(H,21,24).
What are the key properties of 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile?
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 369.30 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 139685194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).