8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione

C21H23F5N3O2+ — CID 164921550

IUPAC8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione
SMILESO=C1C[N+](=C2CCC(C(F)F)CC2)C(=O)C2(CNC2)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F5N3O2/c22-18(23)14-3-7-16(8-4-14)28-10-17(30)29(20(19(28)31)11-27-12-20)9-13-1-5-15(6-2-13)21(24,25)26/h1-2,5-6,14,18,27H,3-4,7-12H2/q+1/b28-16-
InChIKeyLEBMYYQIPQTYED-NTFVMDSBSA-N
MW444.42 g/mol
LogP2.83
Rot. Bonds3

About 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione

8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione (PubChem CID 164921550) has the molecular formula C21H23F5N3O2+ and a molecular weight of 444.42 g/mol. Its IUPAC name is 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione.

Molecular Properties

Compound Name8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione
PubChem CID164921550
Molecular FormulaC21H23F5N3O2+
Molecular Weight444.42 g/mol
Exact Mass444.17
IUPAC Name8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione
SMILESO=C1C[N+](=C2CCC(C(F)F)CC2)C(=O)C2(CNC2)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F5N3O2/c22-18(23)14-3-7-16(8-4-14)28-10-17(30)29(20(19(28)31)11-27-12-20)9-13-1-5-15(6-2-13)21(24,25)26/h1-2,5-6,14,18,27H,3-4,7-12H2/q+1/b28-16-
InChIKeyLEBMYYQIPQTYED-NTFVMDSBSA-N
XLogP2.83
TPSA52.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione
CID 170982269
8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde
CID 164921603
tert-butyl 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
CID 164921553
4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 146425389
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 27247656
4-[1-fluoro-2-[4-(trifluoromethyl)phenyl]ethyl]piperidine
CID 112563753
5-(4-chlorobenzoyl)-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 4874095
1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64883374
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 178143659
3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]-2,5-dihydropyridin-6-one
CID 132544269
1-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene
CID 83149862
N-ethyl-7,10-dioxo-9-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carboxamide
CID 146465050

Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione?
The IUPAC name of 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione (CID 164921550) is 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione.
What is the SMILES notation for 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione?
The canonical SMILES for 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione is O=C1C[N+](=C2CCC(C(F)F)CC2)C(=O)C2(CNC2)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione?
The InChIKey is LEBMYYQIPQTYED-NTFVMDSBSA-N. The full InChI is InChI=1S/C21H23F5N3O2/c22-18(23)14-3-7-16(8-4-14)28-10-17(30)29(20(19(28)31)11-27-12-20)9-13-1-5-15(6-2-13)21(24,25)26/h1-2,5-6,14,18,27H,3-4,7-12H2/q+1/b28-16-.
What are the key properties of 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione?
8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione has a molecular weight of 444.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione is sourced from PubChem (CID 164921550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).