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

C23H17F7N4O4 — CID 146425389

IUPAC4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CNC3)C2=O)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16F4N4O2.C2HF3O2/c22-16-7-14(8-26)3-6-17(16)28-10-18(30)29(20(19(28)31)11-27-12-20)9-13-1-4-15(5-2-13)21(23,24)25;3-2(4,5)1(6)7/h1-7,27H,9-12H2;(H,6,7)
InChIKeyRVAIVPOPRMTWNF-UHFFFAOYSA-N
MW546.40 g/mol
LogP3.07
Rot. Bonds3

About 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

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 (PubChem CID 146425389) has the molecular formula C23H17F7N4O4 and a molecular weight of 546.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID146425389
Molecular FormulaC23H17F7N4O4
Molecular Weight546.40 g/mol
Exact Mass546.11
IUPAC Name4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CNC3)C2=O)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16F4N4O2.C2HF3O2/c22-16-7-14(8-26)3-6-17(16)28-10-18(30)29(20(19(28)31)11-27-12-20)9-13-1-4-15(5-2-13)21(23,24)25;3-2(4,5)1(6)7/h1-7,27H,9-12H2;(H,6,7)
InChIKeyRVAIVPOPRMTWNF-UHFFFAOYSA-N
XLogP3.07
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide
CID 167595111
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
8-(4-cyano-2-fluorophenyl)-N-cyclopropyl-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxamide
CID 167594064
3-fluoro-4-[2-(1,3,4-oxadiazol-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile
CID 146465176
4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile
CID 167634788
(5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 167617846
(5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione
CID 167563079
9-(4-ethynyl-2-fluorophenyl)-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carbaldehyde
CID 167564879

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CNC3)C2=O)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RVAIVPOPRMTWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2.C2HF3O2/c22-16-7-14(8-26)3-6-17(16)28-10-18(30)29(20(19(28)31)11-27-12-20)9-13-1-4-15(5-2-13)21(23,24)25;3-2(4,5)1(6)7/h1-7,27H,9-12H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 546.40 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146425389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).