3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol

C25H18F3N3O — CID 146563683

IUPAC3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol
SMILESCc1ccc(CNc2cccc(C(F)(F)F)c2)c(O)c1C#Cc1ccc2cnncc2c1
InChIInChI=1S/C25H18F3N3O/c1-16-5-8-19(13-29-22-4-2-3-21(12-22)25(26,27)28)24(32)23(16)10-7-17-6-9-18-14-30-31-15-20(18)11-17/h2-6,8-9,11-12,14-15,29,32H,13H2,1H3
InChIKeyRDHFKESIRYMVKH-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.67
Rot. Bonds3

About 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol

3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol (PubChem CID 146563683) has the molecular formula C25H18F3N3O and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol.

Molecular Properties

Compound Name3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol
PubChem CID146563683
Molecular FormulaC25H18F3N3O
Molecular Weight433.43 g/mol
Exact Mass433.14
IUPAC Name3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol
SMILESCc1ccc(CNc2cccc(C(F)(F)F)c2)c(O)c1C#Cc1ccc2cnncc2c1
InChIInChI=1S/C25H18F3N3O/c1-16-5-8-19(13-29-22-4-2-3-21(12-22)25(26,27)28)24(32)23(16)10-7-17-6-9-18-14-30-31-15-20(18)11-17/h2-6,8-9,11-12,14-15,29,32H,13H2,1H3
InChIKeyRDHFKESIRYMVKH-UHFFFAOYSA-N
XLogP5.67
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
The IUPAC name of 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol (CID 146563683) is 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol.
What is the SMILES notation for 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
The canonical SMILES for 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol is Cc1ccc(CNc2cccc(C(F)(F)F)c2)c(O)c1C#Cc1ccc2cnncc2c1.
What is the InChIKey of 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
The InChIKey is RDHFKESIRYMVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O/c1-16-5-8-19(13-29-22-4-2-3-21(12-22)25(26,27)28)24(32)23(16)10-7-17-6-9-18-14-30-31-15-20(18)11-17/h2-6,8-9,11-12,14-15,29,32H,13H2,1H3.
What are the key properties of 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol?
3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol has a molecular weight of 433.43 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phthalazin-6-ylethynyl)-6-[[3-(trifluoromethyl)anilino]methyl]phenol is sourced from PubChem (CID 146563683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).