8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

C27H30F3N3O4 — CID 51070903

About 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one

8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 51070903) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

• Compound Name: 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
• PubChem CID: 51070903
• Molecular Formula: C27H30F3N3O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
• SMILES: CC(C)CC1NC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C27H30F3N3O4/c1-17(2)12-21-25(35)33(15-18-4-3-5-20(13-18)27(28,29)30)26(31-21)8-10-32(11-9-26)24(34)19-6-7-22-23(14-19)37-16-36-22/h3-7,13-14,17,21,31H,8-12,15-16H2,1-2H3
• InChIKey: VXUISZCAFSRDMF-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?

The IUPAC name of 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 51070903) is 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

What is the SMILES notation for 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?

The canonical SMILES for 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)CC1NC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N(Cc2cccc(C(F)(F)F)c2)C1=O.

What is the InChIKey of 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?

The InChIKey is VXUISZCAFSRDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-17(2)12-21-25(35)33(15-18-4-3-5-20(13-18)27(28,29)30)26(31-21)8-10-32(11-9-26)24(34)19-6-7-22-23(14-19)37-16-36-22/h3-7,13-14,17,21,31H,8-12,15-16H2,1-2H3.

What are the key properties of 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one?

8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 517.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 51070903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).