7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C₂₃H₂₅F₃N₄O — CID 156527542

About 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156527542) has the molecular formula C₂₃H₂₅F₃N₄O and a molecular weight of 430.47 g/mol. Its IUPAC name is 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

• Compound Name: 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
• PubChem CID: 156527542
• Molecular Formula: C₂₃H₂₅F₃N₄O
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.20
• IUPAC Name: 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
• SMILES: Cc1c([C@@H](C)Nc2nncc3ccc(N4CCOCC4C)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N4O/c1-14-13-31-10-9-30(14)18-8-7-17-12-27-29-22(20(17)11-18)28-16(3)19-5-4-6-21(15(19)2)23(24,25)26/h4-8,11-12,14,16H,9-10,13H2,1-3H3,(H,28,29)/t14?,16-/m1/s1
• InChIKey: JORSUHXMWDFTFF-BZSJEYESSA-N
• XLogP: 5.36
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?

The IUPAC name of 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156527542) is 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

What is the SMILES notation for 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?

The canonical SMILES for 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c([C@@H](C)Nc2nncc3ccc(N4CCOCC4C)cc23)cccc1C(F)(F)F.

What is the InChIKey of 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?

The InChIKey is JORSUHXMWDFTFF-BZSJEYESSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-14-13-31-10-9-30(14)18-8-7-17-12-27-29-22(20(17)11-18)28-16(3)19-5-4-6-21(15(19)2)23(24,25)26/h4-8,11-12,14,16H,9-10,13H2,1-3H3,(H,28,29)/t14?,16-/m1/s1.

What are the key properties of 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?

7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 430.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156527542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156527542 — identifiers, structure, computed properties (public domain)

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