4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile

C24H21F5N4O2 — CID 167703589

IUPAC4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile
SMILESCc1cc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CN(CC(F)F)C3)C2=O)ccc1C#N
InChIInChI=1S/C24H21F5N4O2/c1-15-8-19(7-4-17(15)9-30)32-12-21(34)33(10-16-2-5-18(6-3-16)24(27,28)29)23(22(32)35)13-31(14-23)11-20(25)26/h2-8,20H,10-14H2,1H3
InChIKeyYTMHJMQBPUEWEL-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.58
Rot. Bonds5

About 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile

4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile (PubChem CID 167703589) has the molecular formula C24H21F5N4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile
PubChem CID167703589
Molecular FormulaC24H21F5N4O2
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile
SMILESCc1cc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CN(CC(F)F)C3)C2=O)ccc1C#N
InChIInChI=1S/C24H21F5N4O2/c1-15-8-19(7-4-17(15)9-30)32-12-21(34)33(10-16-2-5-18(6-3-16)24(27,28)29)23(22(32)35)13-31(14-23)11-20(25)26/h2-8,20H,10-14H2,1H3
InChIKeyYTMHJMQBPUEWEL-UHFFFAOYSA-N
XLogP3.58
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile with MolForge

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Related Compounds

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
8-(4-cyano-3-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-(1-methylpyrazol-4-yl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 167559014
4-[5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2-propanoyl-2,5,8-triazaspiro[3.5]nonan-8-yl]benzonitrile
CID 167557197
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
2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione
CID 167684742
4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile
CID 146465710
bis(carbon dioxide);4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;3-fluoro-4-[2-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile
CID 161411918
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
4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 153473347
8-(4-cyano-2-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 167642877
methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate
CID 146492918
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile?
The IUPAC name of 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) is 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile is Cc1cc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CN(CC(F)F)C3)C2=O)ccc1C#N.
What is the InChIKey of 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile?
The InChIKey is YTMHJMQBPUEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N4O2/c1-15-8-19(7-4-17(15)9-30)32-12-21(34)33(10-16-2-5-18(6-3-16)24(27,28)29)23(22(32)35)13-31(14-23)11-20(25)26/h2-8,20H,10-14H2,1H3.
What are the key properties of 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile?
4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile has a molecular weight of 492.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile is sourced from PubChem (CID 167703589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).