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

C23H25F3N4O — CID 156527542

IUPAC7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CCOCC4C)cc23)cccc1C(F)(F)F
InChIInChI=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
InChIKeyJORSUHXMWDFTFF-BZSJEYESSA-N
MW430.47 g/mol
LogP5.36
Rot. Bonds4

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 Name7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156527542
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name7-(3-methylmorpholin-4-yl)-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(N4CCOCC4C)cc23)cccc1C(F)(F)F
InChIInChI=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
InChIKeyJORSUHXMWDFTFF-BZSJEYESSA-N
XLogP5.36
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).