[6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C29H34F3N5O2 — CID 76824807

About [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 76824807) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 76824807
• Molecular Formula: C29H34F3N5O2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.27
• IUPAC Name: [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: Cc1c(OCCCn2nccn2)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C
• InChI: InChI=1S/C29H34F3N5O2/c1-20-21(2)27(39-18-4-15-37-33-13-14-34-37)12-11-25(20)26-6-3-5-24-19-35(16-17-36(24)26)28(38)22-7-9-23(10-8-22)29(30,31)32/h7-14,24,26H,3-6,15-19H2,1-2H3
• InChIKey: YZRSVRHEJNJSQC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.43
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 [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 76824807) is [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCCn2nccn2)ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c1C.

What is the InChIKey of [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is YZRSVRHEJNJSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-20-21(2)27(39-18-4-15-37-33-13-14-34-37)12-11-25(20)26-6-3-5-24-19-35(16-17-36(24)26)28(38)22-7-9-23(10-8-22)29(30,31)32/h7-14,24,26H,3-6,15-19H2,1-2H3.

What are the key properties of [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

[6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 541.62 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2,3-dimethyl-4-[3-(triazol-2-yl)propoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 76824807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).