4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride

C26H27ClF3N3O — CID 68698615

About 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride

4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride (PubChem CID 68698615) has the molecular formula C26H27ClF3N3O and a molecular weight of 489.97 g/mol. Its IUPAC name is 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
• PubChem CID: 68698615
• Molecular Formula: C26H27ClF3N3O
• Molecular Weight: 489.97 g/mol
• Exact Mass: 489.18
• IUPAC Name: 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
• SMILES: Cl.O=c1nc(-c2ccccc2)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C26H26F3N3O.ClH/c27-26(28,29)21-10-8-20(9-11-21)25-16-22(25)17-31(18-25)13-4-5-14-32-15-12-23(30-24(32)33)19-6-2-1-3-7-19;/h1-3,6-12,15,22H,4-5,13-14,16-18H2;1H/t22-,25+;/m0./s1
• InChIKey: GHRQMYDISLAGJC-RKGTXJDOSA-N
• XLogP: 5.40
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride?

The IUPAC name of 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride (CID 68698615) is 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride.

What is the SMILES notation for 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride?

The canonical SMILES for 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride is Cl.O=c1nc(-c2ccccc2)ccn1CCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride?

The InChIKey is GHRQMYDISLAGJC-RKGTXJDOSA-N. The full InChI is InChI=1S/C26H26F3N3O.ClH/c27-26(28,29)21-10-8-20(9-11-21)25-16-22(25)17-31(18-25)13-4-5-14-32-15-12-23(30-24(32)33)19-6-2-1-3-7-19;/h1-3,6-12,15,22H,4-5,13-14,16-18H2;1H/t22-,25+;/m0./s1.

What are the key properties of 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride?

4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride has a molecular weight of 489.97 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 68698615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).