butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate

C36H40F5N5O3 — CID 175885465

About butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate

butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate (PubChem CID 175885465) has the molecular formula C36H40F5N5O3 and a molecular weight of 685.74 g/mol. Its IUPAC name is butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate.

Molecular Properties

• Compound Name: butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate
• PubChem CID: 175885465
• Molecular Formula: C36H40F5N5O3
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.31
• IUPAC Name: butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate
• SMILES: CCCCOC(=O)N(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC4(CC(F)(F)C4)C3)c1)C2=O)C1(C)CCC1
• InChI: InChI=1S/C36H40F5N5O3/c1-4-5-12-49-31(48)46(32(2)10-7-11-32)16-23-13-26-27(28(14-23)36(39,40)41)17-45(29(26)47)25-9-6-8-24(15-25)34(30-43-42-22-44(30)3)18-33(19-34)20-35(37,38)21-33/h6,8-9,13-15,22H,4-5,7,10-12,16-21H2,1-3H3
• InChIKey: FPLSHFRYIJYECJ-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate?

The IUPAC name of butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate (CID 175885465) is butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate.

What is the SMILES notation for butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate?

The canonical SMILES for butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate is CCCCOC(=O)N(Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC4(CC(F)(F)C4)C3)c1)C2=O)C1(C)CCC1.

What is the InChIKey of butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate?

The InChIKey is FPLSHFRYIJYECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F5N5O3/c1-4-5-12-49-31(48)46(32(2)10-7-11-32)16-23-13-26-27(28(14-23)36(39,40)41)17-45(29(26)47)25-9-6-8-24(15-25)34(30-43-42-22-44(30)3)18-33(19-34)20-35(37,38)21-33/h6,8-9,13-15,22H,4-5,7,10-12,16-21H2,1-3H3.

What are the key properties of butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate?

butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate has a molecular weight of 685.74 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[[2-[3-[2,2-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-6-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-N-(1-methylcyclobutyl)carbamate is sourced from PubChem (CID 175885465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).