methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate

C25H18F3N3O4 — CID 10299520

IUPACmethyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2n[nH]c(=O)c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C25H18F3N3O4/c1-35-24(34)16-4-2-14(3-5-16)12-21-19-11-10-18(13-20(19)23(33)31-30-21)29-22(32)15-6-8-17(9-7-15)25(26,27)28/h2-11,13H,12H2,1H3,(H,29,32)(H,31,33)
InChIKeyXNYJDFSHXGIDQH-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.57
Rot. Bonds5

About methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate

methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate (PubChem CID 10299520) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate
PubChem CID10299520
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Namemethyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2n[nH]c(=O)c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C25H18F3N3O4/c1-35-24(34)16-4-2-14(3-5-16)12-21-19-11-10-18(13-20(19)23(33)31-30-21)29-22(32)15-6-8-17(9-7-15)25(26,27)28/h2-11,13H,12H2,1H3,(H,29,32)(H,31,33)
InChIKeyXNYJDFSHXGIDQH-UHFFFAOYSA-N
XLogP4.57
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate (CID 10299520) is methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cc2n[nH]c(=O)c3cc(NC(=O)c4ccc(C(F)(F)F)cc4)ccc23)cc1.
What is the InChIKey of methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate?
The InChIKey is XNYJDFSHXGIDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c1-35-24(34)16-4-2-14(3-5-16)12-21-19-11-10-18(13-20(19)23(33)31-30-21)29-22(32)15-6-8-17(9-7-15)25(26,27)28/h2-11,13H,12H2,1H3,(H,29,32)(H,31,33).
What are the key properties of methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate?
methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate has a molecular weight of 481.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-3H-phthalazin-1-yl]methyl]benzoate is sourced from PubChem (CID 10299520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).