methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate

C28H28F3N5O2 — CID 56947673

IUPACmethyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cc(NCCCN(C)C)cc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C28H28F3N5O2/c1-36(2)14-6-13-32-21-15-20(28(29,30)31)16-22(17-21)33-26-24-8-5-4-7-23(24)25(34-35-26)18-9-11-19(12-10-18)27(37)38-3/h4-5,7-12,15-17,32H,6,13-14H2,1-3H3,(H,33,35)
InChIKeyFLUSSLXVYQWNKA-UHFFFAOYSA-N
MW523.56 g/mol
LogP6.21
Rot. Bonds9

About methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate

methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate (PubChem CID 56947673) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
PubChem CID56947673
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Namemethyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cc(NCCCN(C)C)cc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C28H28F3N5O2/c1-36(2)14-6-13-32-21-15-20(28(29,30)31)16-22(17-21)33-26-24-8-5-4-7-23(24)25(34-35-26)18-9-11-19(12-10-18)27(37)38-3/h4-5,7-12,15-17,32H,6,13-14H2,1-3H3,(H,33,35)
InChIKeyFLUSSLXVYQWNKA-UHFFFAOYSA-N
XLogP6.21
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate (CID 56947673) is methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3cc(NCCCN(C)C)cc(C(F)(F)F)c3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The InChIKey is FLUSSLXVYQWNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-36(2)14-6-13-32-21-15-20(28(29,30)31)16-22(17-21)33-26-24-8-5-4-7-23(24)25(34-35-26)18-9-11-19(12-10-18)27(37)38-3/h4-5,7-12,15-17,32H,6,13-14H2,1-3H3,(H,33,35).
What are the key properties of methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate has a molecular weight of 523.56 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate is sourced from PubChem (CID 56947673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).