4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

C25H26F3N5O — CID 149494214

About 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 149494214) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 149494214
• Molecular Formula: C25H26F3N5O
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.21
• IUPAC Name: 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(CN(C)CCN)cc1
• InChI: InChI=1S/C25H26F3N5O/c1-17-32(21-9-6-19(15-30)22(14-21)25(26,27)28)23(34)24(10-3-11-24)33(17)20-7-4-18(5-8-20)16-31(2)13-12-29/h4-9,14H,1,3,10-13,16,29H2,2H3
• InChIKey: ZFRPTMBOQONWFW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 76.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 149494214) is 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C2(CCC2)N1c1ccc(CN(C)CCN)cc1.

What is the InChIKey of 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is ZFRPTMBOQONWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-17-32(21-9-6-19(15-30)22(14-21)25(26,27)28)23(34)24(10-3-11-24)33(17)20-7-4-18(5-8-20)16-31(2)13-12-29/h4-9,14H,1,3,10-13,16,29H2,2H3.

What are the key properties of 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?

4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 469.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[[2-aminoethyl(methyl)amino]methyl]phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 149494214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).