[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone

C₂₉H₃₄F₃N₅O₂ — CID 156526838

About [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone

[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone (PubChem CID 156526838) has the molecular formula C₂₉H₃₄F₃N₅O₂ and a molecular weight of 541.62 g/mol. Its IUPAC name is [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone
• PubChem CID: 156526838
• Molecular Formula: C₂₉H₃₄F₃N₅O₂
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.27
• IUPAC Name: [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone
• SMILES: Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCOCC5)CC4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C29H34F3N5O2/c1-18-23(5-4-6-26(18)29(30,31)32)19(2)33-27-25-17-22(7-8-24(25)20(3)34-35-27)36-11-13-37(14-12-36)28(38)21-9-15-39-16-10-21/h4-8,17,19,21H,9-16H2,1-3H3,(H,33,35)/t19-/m1/s1
• InChIKey: GEWITZRHTQJJED-LJQANCHMSA-N
• XLogP: 5.51
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone?

The IUPAC name of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone (CID 156526838) is [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone.

What is the SMILES notation for [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone?

The canonical SMILES for [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5CCOCC5)CC4)cc23)cccc1C(F)(F)F.

What is the InChIKey of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone?

The InChIKey is GEWITZRHTQJJED-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34F3N5O2/c1-18-23(5-4-6-26(18)29(30,31)32)19(2)33-27-25-17-22(7-8-24(25)20(3)34-35-27)36-11-13-37(14-12-36)28(38)21-9-15-39-16-10-21/h4-8,17,19,21H,9-16H2,1-3H3,(H,33,35)/t19-/m1/s1.

What are the key properties of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone?

[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 541.62 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 156526838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156526838 — identifiers, structure, computed properties (public domain)

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