6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one

C27H28F3N3O2 — CID 58122323

About 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one

6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one (PubChem CID 58122323) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one.

Molecular Properties

• Compound Name: 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
• PubChem CID: 58122323
• Molecular Formula: C27H28F3N3O2
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.21
• IUPAC Name: 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
• SMILES: Cc1cn(-c2ccc(C3CC4(CCCN(C(CO)c5cc(F)c(F)c(F)c5)C4=O)C3)cc2C)cn1
• InChI: InChI=1S/C27H28F3N3O2/c1-16-8-18(4-5-23(16)32-13-17(2)31-15-32)20-11-27(12-20)6-3-7-33(26(27)35)24(14-34)19-9-21(28)25(30)22(29)10-19/h4-5,8-10,13,15,20,24,34H,3,6-7,11-12,14H2,1-2H3
• InChIKey: HGMQIZFYISQIRZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?

The IUPAC name of 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one (CID 58122323) is 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one.

What is the SMILES notation for 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?

The canonical SMILES for 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one is Cc1cn(-c2ccc(C3CC4(CCCN(C(CO)c5cc(F)c(F)c(F)c5)C4=O)C3)cc2C)cn1.

What is the InChIKey of 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?

The InChIKey is HGMQIZFYISQIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-16-8-18(4-5-23(16)32-13-17(2)31-15-32)20-11-27(12-20)6-3-7-33(26(27)35)24(14-34)19-9-21(28)25(30)22(29)10-19/h4-5,8-10,13,15,20,24,34H,3,6-7,11-12,14H2,1-2H3.

What are the key properties of 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one?

6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one has a molecular weight of 483.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one is sourced from PubChem (CID 58122323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).