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

C₂₄H₂₆F₃N₅O — CID 156526617

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

1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 156526617) has the molecular formula C₂₄H₂₆F₃N₅O and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
• PubChem CID: 156526617
• Molecular Formula: C₂₄H₂₆F₃N₅O
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.21
• IUPAC Name: 1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
• SMILES: Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C)C(=O)C4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N5O/c1-14-18(6-5-7-21(14)24(25,26)27)15(2)28-23-20-12-17(8-9-19(20)16(3)29-30-23)32-11-10-31(4)22(33)13-32/h5-9,12,15H,10-11,13H2,1-4H3,(H,28,30)/t15-/m1/s1
• InChIKey: FCHCXFHSLLVRGA-OAHLLOKOSA-N
• XLogP: 4.72
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (CID 156526617) is 1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

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

The canonical SMILES for 1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C)C(=O)C4)cc23)cccc1C(F)(F)F.

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

The InChIKey is FCHCXFHSLLVRGA-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26F3N5O/c1-14-18(6-5-7-21(14)24(25,26)27)15(2)28-23-20-12-17(8-9-19(20)16(3)29-30-23)32-11-10-31(4)22(33)13-32/h5-9,12,15H,10-11,13H2,1-4H3,(H,28,30)/t15-/m1/s1.

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

1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 457.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 156526617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156526617 — identifiers, structure, computed properties (public domain)

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