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

C29H27F3N4O2 — CID 56948181

IUPACmethyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C29H27F3N4O2/c1-36-13-11-18(12-14-36)21-15-22(29(30,31)32)17-23(16-21)33-27-25-6-4-3-5-24(25)26(34-35-27)19-7-9-20(10-8-19)28(37)38-2/h3-10,15-18H,11-14H2,1-2H3,(H,33,35)
InChIKeyORXIYPKEXFNLFD-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.66
Rot. Bonds5

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

methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate (PubChem CID 56948181) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
PubChem CID56948181
Molecular FormulaC29H27F3N4O2
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Namemethyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)c3ccccc23)cc1
InChIInChI=1S/C29H27F3N4O2/c1-36-13-11-18(12-14-36)21-15-22(29(30,31)32)17-23(16-21)33-27-25-6-4-3-5-24(25)26(34-35-27)19-7-9-20(10-8-19)28(37)38-2/h3-10,15-18H,11-14H2,1-2H3,(H,33,35)
InChIKeyORXIYPKEXFNLFD-UHFFFAOYSA-N
XLogP6.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate (CID 56948181) is methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3cc(C4CCN(C)CC4)cc(C(F)(F)F)c3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
The InChIKey is ORXIYPKEXFNLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-36-13-11-18(12-14-36)21-15-22(29(30,31)32)17-23(16-21)33-27-25-6-4-3-5-24(25)26(34-35-27)19-7-9-20(10-8-19)28(37)38-2/h3-10,15-18H,11-14H2,1-2H3,(H,33,35).
What are the key properties of methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate?
methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate has a molecular weight of 520.56 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate is sourced from PubChem (CID 56948181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).