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

C47H36F8N6O8 — CID 161411918

IUPACbis(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
SMILESCC1CC2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.N#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CCC3)C2=O)c(F)c1.O=C=O.O=C=O
InChIInChI=1S/C23H19F4N3O2.C22H17F4N3O2.2CO2/c1-14-9-22(10-14)21(32)29(19-7-4-16(11-28)8-18(19)24)13-20(31)30(22)12-15-2-5-17(6-3-15)23(25,26)27;23-17-10-15(11-27)4-7-18(17)28-13-19(30)29(21(20(28)31)8-1-9-21)12-14-2-5-16(6-3-14)22(24,25)26;2*2-1-3/h2-8,14H,9-10,12-13H2,1H3;2-7,10H,1,8-9,12-13H2;;
InChIKeyVVOSQEWNZNZARG-UHFFFAOYSA-N
MW964.82 g/mol
LogP7.11
Rot. Bonds6

About 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

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 (PubChem CID 161411918) has the molecular formula C47H36F8N6O8 and a molecular weight of 964.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID161411918
Molecular FormulaC47H36F8N6O8
Molecular Weight964.82 g/mol
Exact Mass964.25
IUPAC Namebis(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
SMILESCC1CC2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.N#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CCC3)C2=O)c(F)c1.O=C=O.O=C=O
InChIInChI=1S/C23H19F4N3O2.C22H17F4N3O2.2CO2/c1-14-9-22(10-14)21(32)29(19-7-4-16(11-28)8-18(19)24)13-20(31)30(22)12-15-2-5-17(6-3-15)23(25,26)27;23-17-10-15(11-27)4-7-18(17)28-13-19(30)29(21(20(28)31)8-1-9-21)12-14-2-5-16(6-3-14)22(24,25)26;2*2-1-3/h2-8,14H,9-10,12-13H2,1H3;2-7,10H,1,8-9,12-13H2;;
InChIKeyVVOSQEWNZNZARG-UHFFFAOYSA-N
XLogP7.11
TPSA197.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.82
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.N#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CCC3)C2=O)c(F)c1.O=C=O.O=C=O.
What is the InChIKey of 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?
The InChIKey is VVOSQEWNZNZARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2.C22H17F4N3O2.2CO2/c1-14-9-22(10-14)21(32)29(19-7-4-16(11-28)8-18(19)24)13-20(31)30(22)12-15-2-5-17(6-3-15)23(25,26)27;23-17-10-15(11-27)4-7-18(17)28-13-19(30)29(21(20(28)31)8-1-9-21)12-14-2-5-16(6-3-14)22(24,25)26;2*2-1-3/h2-8,14H,9-10,12-13H2,1H3;2-7,10H,1,8-9,12-13H2;;.
What are the key properties of 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?
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 has a molecular weight of 964.82 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161411918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).