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

C25H28ClF3N4O2 — CID 68699512

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

4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride (PubChem CID 68699512) has the molecular formula C25H28ClF3N4O2 and a molecular weight of 508.97 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
• PubChem CID: 68699512
• Molecular Formula: C25H28ClF3N4O2
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.19
• IUPAC Name: 4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
• SMILES: Cc1noc(C)c1-c1ccn(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1.Cl
• InChI: InChI=1S/C25H27F3N4O2.ClH/c1-16-22(17(2)34-30-16)21-9-12-32(23(33)29-21)11-4-3-10-31-14-20-13-24(20,15-31)18-5-7-19(8-6-18)25(26,27)28;/h5-9,12,20H,3-4,10-11,13-15H2,1-2H3;1H/t20-,24+;/m0./s1
• InChIKey: PIOGFRQLJVOIHP-CELUQASASA-N
• XLogP: 5.01
• TPSA: 64.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	5.01
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 4-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride (CID 68699512) is 4-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride is Cc1noc(C)c1-c1ccn(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)c(=O)n1.Cl.

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

The InChIKey is PIOGFRQLJVOIHP-CELUQASASA-N. The full InChI is InChI=1S/C25H27F3N4O2.ClH/c1-16-22(17(2)34-30-16)21-9-12-32(23(33)29-21)11-4-3-10-31-14-20-13-24(20,15-31)18-5-7-19(8-6-18)25(26,27)28;/h5-9,12,20H,3-4,10-11,13-15H2,1-2H3;1H/t20-,24+;/m0./s1.

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

4-(3,5-dimethyl-1,2-oxazol-4-yl)-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 508.97 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethyl-1,2-oxazol-4-yl)-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 68699512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).