methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate

C24H14F7N3O2 — CID 56947671

IUPACmethyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc23)c(F)c1
InChIInChI=1S/C24H14F7N3O2/c1-36-22(35)12-6-7-18(19(25)8-12)20-16-4-2-3-5-17(16)21(34-33-20)32-15-10-13(23(26,27)28)9-14(11-15)24(29,30)31/h2-11H,1H3,(H,32,34)
InChIKeyFAYUOVIHNXCAEN-UHFFFAOYSA-N
MW509.38 g/mol
LogP7.00
Rot. Bonds4

About methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate

methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate (PubChem CID 56947671) has the molecular formula C24H14F7N3O2 and a molecular weight of 509.38 g/mol. Its IUPAC name is methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate
PubChem CID56947671
Molecular FormulaC24H14F7N3O2
Molecular Weight509.38 g/mol
Exact Mass509.10
IUPAC Namemethyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc23)c(F)c1
InChIInChI=1S/C24H14F7N3O2/c1-36-22(35)12-6-7-18(19(25)8-12)20-16-4-2-3-5-17(16)21(34-33-20)32-15-10-13(23(26,27)28)9-14(11-15)24(29,30)31/h2-11H,1H3,(H,32,34)
InChIKeyFAYUOVIHNXCAEN-UHFFFAOYSA-N
XLogP7.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate 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-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate (CID 56947671) is methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc23)c(F)c1.
What is the InChIKey of methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate?
The InChIKey is FAYUOVIHNXCAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F7N3O2/c1-36-22(35)12-6-7-18(19(25)8-12)20-16-4-2-3-5-17(16)21(34-33-20)32-15-10-13(23(26,27)28)9-14(11-15)24(29,30)31/h2-11H,1H3,(H,32,34).
What are the key properties of methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate?
methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate has a molecular weight of 509.38 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 56947671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).