1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide

C34H39F2N3O4 — CID 139346871

About 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide

1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide (PubChem CID 139346871) has the molecular formula C34H39F2N3O4 and a molecular weight of 591.70 g/mol. Its IUPAC name is 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
• PubChem CID: 139346871
• Molecular Formula: C34H39F2N3O4
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.29
• IUPAC Name: 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)CC(c3ccccc3)C(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
• InChI: InChI=1S/C34H39F2N3O4/c1-37(2)32(42)28-21-39(30(41)19-26(28)24-11-5-3-6-12-24)23-34(43)17-18-38(22-33(34)15-9-10-16-33)29(40)20-27(31(35)36)25-13-7-4-8-14-25/h3-8,11-14,19,21,27,31,43H,9-10,15-18,20,22-23H2,1-2H3
• InChIKey: NUBNKQXLHVBDSB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?

The IUPAC name of 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide (CID 139346871) is 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide.

What is the SMILES notation for 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?

The canonical SMILES for 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide is CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)CC(c3ccccc3)C(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1.

What is the InChIKey of 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?

The InChIKey is NUBNKQXLHVBDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N3O4/c1-37(2)32(42)28-21-39(30(41)19-26(28)24-11-5-3-6-12-24)23-34(43)17-18-38(22-33(34)15-9-10-16-33)29(40)20-27(31(35)36)25-13-7-4-8-14-25/h3-8,11-14,19,21,27,31,43H,9-10,15-18,20,22-23H2,1-2H3.

What are the key properties of 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?

1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide has a molecular weight of 591.70 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-(4,4-difluoro-3-phenylbutanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide is sourced from PubChem (CID 139346871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).