[(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C27H33BrF3N3O2 — CID 90694032

About [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 90694032) has the molecular formula C27H33BrF3N3O2 and a molecular weight of 568.48 g/mol. Its IUPAC name is [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 90694032
• Molecular Formula: C27H33BrF3N3O2
• Molecular Weight: 568.48 g/mol
• Exact Mass: 567.17
• IUPAC Name: [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: Cc1c(OCCCCBr)ccc([C@H]2CCCC3CN(C(=O)c4cnccc4C(F)(F)F)CCN32)c1C
• InChI: InChI=1S/C27H33BrF3N3O2/c1-18-19(2)25(36-15-4-3-11-28)9-8-21(18)24-7-5-6-20-17-33(13-14-34(20)24)26(35)22-16-32-12-10-23(22)27(29,30)31/h8-10,12,16,20,24H,3-7,11,13-15,17H2,1-2H3/t20?,24-/m1/s1
• InChIKey: NIXFTKJPTSMMCW-PIFIWZBESA-N
• XLogP: 6.32
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 90694032) is [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCCCCBr)ccc([C@H]2CCCC3CN(C(=O)c4cnccc4C(F)(F)F)CCN32)c1C.

What is the InChIKey of [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is NIXFTKJPTSMMCW-PIFIWZBESA-N. The full InChI is InChI=1S/C27H33BrF3N3O2/c1-18-19(2)25(36-15-4-3-11-28)9-8-21(18)24-7-5-6-20-17-33(13-14-34(20)24)26(35)22-16-32-12-10-23(22)27(29,30)31/h8-10,12,16,20,24H,3-7,11,13-15,17H2,1-2H3/t20?,24-/m1/s1.

What are the key properties of [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

[(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 568.48 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[4-(4-bromobutoxy)-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 90694032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).