2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one

C27H33F3N2O2 — CID 151037637

About 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one

2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one (PubChem CID 151037637) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one
• PubChem CID: 151037637
• Molecular Formula: C27H33F3N2O2
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.25
• IUPAC Name: 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one
• SMILES: COC(C(=O)N1CCC2(CCNCC2c2ccccc2)CC1)(c1cc(C)cc(C)c1)C(F)(F)F
• InChI: InChI=1S/C27H33F3N2O2/c1-19-15-20(2)17-22(16-19)26(34-3,27(28,29)30)24(33)32-13-10-25(11-14-32)9-12-31-18-23(25)21-7-5-4-6-8-21/h4-8,15-17,23,31H,9-14,18H2,1-3H3
• InChIKey: MBKDMNKMJXPMPA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one?

The IUPAC name of 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one (CID 151037637) is 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one.

What is the SMILES notation for 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one?

The canonical SMILES for 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one is COC(C(=O)N1CCC2(CCNCC2c2ccccc2)CC1)(c1cc(C)cc(C)c1)C(F)(F)F.

What is the InChIKey of 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one?

The InChIKey is MBKDMNKMJXPMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-19-15-20(2)17-22(16-19)26(34-3,27(28,29)30)24(33)32-13-10-25(11-14-32)9-12-31-18-23(25)21-7-5-4-6-8-21/h4-8,15-17,23,31H,9-14,18H2,1-3H3.

What are the key properties of 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one?

2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one has a molecular weight of 474.57 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-3,3,3-trifluoro-2-methoxy-1-(11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl)propan-1-one is sourced from PubChem (CID 151037637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).