8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde

C22H24F5N3O3 — CID 164921603

IUPAC8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde
SMILESO=CN1CC2(C1)C(=O)N(C1CCC(C(F)F)CC1)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F5N3O3/c23-19(24)15-3-7-17(8-4-15)29-10-18(32)30(21(20(29)33)11-28(12-21)13-31)9-14-1-5-16(6-2-14)22(25,26)27/h1-2,5-6,13,15,17,19H,3-4,7-12H2
InChIKeyUCUGVTITFDVTHY-UHFFFAOYSA-N
MW473.44 g/mol
LogP2.91
Rot. Bonds5

About 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde

8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde (PubChem CID 164921603) has the molecular formula C22H24F5N3O3 and a molecular weight of 473.44 g/mol. Its IUPAC name is 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde.

Molecular Properties

Compound Name8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde
PubChem CID164921603
Molecular FormulaC22H24F5N3O3
Molecular Weight473.44 g/mol
Exact Mass473.17
IUPAC Name8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde
SMILESO=CN1CC2(C1)C(=O)N(C1CCC(C(F)F)CC1)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F5N3O3/c23-19(24)15-3-7-17(8-4-15)29-10-18(32)30(21(20(29)33)11-28(12-21)13-31)9-14-1-5-16(6-2-14)22(25,26)27/h1-2,5-6,13,15,17,19H,3-4,7-12H2
InChIKeyUCUGVTITFDVTHY-UHFFFAOYSA-N
XLogP2.91
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
8-[4-(difluoromethyl)cyclohexylidene]-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diaza-8-azoniaspiro[3.5]nonane-6,9-dione
CID 164921550
3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile
CID 146465175
9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde
CID 167564879
tert-butyl 5-[(4-chlorophenyl)methyl]-8-cyclohexyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
CID 164921533
8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid
CID 146425955
4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile
CID 167703589
5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-6,9-dioxo-8-[4-(trifluoromethyl)phenyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 167586843
5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione
CID 170982269
methyl 7,10-dioxo-9-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carboxylate
CID 146465442
8-(4-cyclopropylphenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 167624219
8-(3,4-difluorophenyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 146465177

Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde?
The IUPAC name of 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde (CID 164921603) is 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde.
What is the SMILES notation for 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde?
The canonical SMILES for 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde is O=CN1CC2(C1)C(=O)N(C1CCC(C(F)F)CC1)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde?
The InChIKey is UCUGVTITFDVTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O3/c23-19(24)15-3-7-17(8-4-15)29-10-18(32)30(21(20(29)33)11-28(12-21)13-31)9-14-1-5-16(6-2-14)22(25,26)27/h1-2,5-6,13,15,17,19H,3-4,7-12H2.
What are the key properties of 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde?
8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde has a molecular weight of 473.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(difluoromethyl)cyclohexyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde is sourced from PubChem (CID 164921603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).