[(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C27H36F3N5O2 — CID 58589054

About [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

[(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 58589054) has the molecular formula C27H36F3N5O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
• PubChem CID: 58589054
• Molecular Formula: C27H36F3N5O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.28
• IUPAC Name: [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
• SMILES: CNCCCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4cnc(C(F)(F)F)nc4)CCN32)c(C)c1C
• InChI: InChI=1S/C27H36F3N5O2/c1-18-19(2)24(37-14-5-4-11-31-3)10-9-22(18)23-8-6-7-21-17-34(12-13-35(21)23)25(36)20-15-32-26(33-16-20)27(28,29)30/h9-10,15-16,21,23,31H,4-8,11-14,17H2,1-3H3/t21-,23+/m0/s1
• InChIKey: RERVDLKFJXPFRC-JTHBVZDNSA-N
• XLogP: 4.54
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
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 [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

The IUPAC name of [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 58589054) is [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

What is the SMILES notation for [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

The canonical SMILES for [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is CNCCCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4cnc(C(F)(F)F)nc4)CCN32)c(C)c1C.

What is the InChIKey of [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

The InChIKey is RERVDLKFJXPFRC-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H36F3N5O2/c1-18-19(2)24(37-14-5-4-11-31-3)10-9-22(18)23-8-6-7-21-17-34(12-13-35(21)23)25(36)20-15-32-26(33-16-20)27(28,29)30/h9-10,15-16,21,23,31H,4-8,11-14,17H2,1-3H3/t21-,23+/m0/s1.

What are the key properties of [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?

[(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 519.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,9aS)-6-[2,3-dimethyl-4-[4-(methylamino)butoxy]phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 58589054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).