2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide

C32H39F3N4O4 — CID 68639498

About 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide

2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide (PubChem CID 68639498) has the molecular formula C32H39F3N4O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide.

Molecular Properties

• Compound Name: 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide
• PubChem CID: 68639498
• Molecular Formula: C32H39F3N4O4
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.29
• IUPAC Name: 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)C(CC(N)=O)N1C(=O)N(Cc2ccccc2C(F)(F)F)C2(CCCCC2)C1=O
• InChI: InChI=1S/C32H39F3N4O4/c1-19(2)22-12-10-13-23(20(3)4)27(22)37-28(41)25(17-26(36)40)39-29(42)31(15-8-5-9-16-31)38(30(39)43)18-21-11-6-7-14-24(21)32(33,34)35/h6-7,10-14,19-20,25H,5,8-9,15-18H2,1-4H3,(H2,36,40)(H,37,41)
• InChIKey: CRMNHIDXULECLU-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide?

The IUPAC name of 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide (CID 68639498) is 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide.

What is the SMILES notation for 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide?

The canonical SMILES for 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide is CC(C)c1cccc(C(C)C)c1NC(=O)C(CC(N)=O)N1C(=O)N(Cc2ccccc2C(F)(F)F)C2(CCCCC2)C1=O.

What is the InChIKey of 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide?

The InChIKey is CRMNHIDXULECLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O4/c1-19(2)22-12-10-13-23(20(3)4)27(22)37-28(41)25(17-26(36)40)39-29(42)31(15-8-5-9-16-31)38(30(39)43)18-21-11-6-7-14-24(21)32(33,34)35/h6-7,10-14,19-20,25H,5,8-9,15-18H2,1-4H3,(H2,36,40)(H,37,41).

What are the key properties of 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide?

2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide has a molecular weight of 600.68 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dioxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]butanediamide is sourced from PubChem (CID 68639498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).