2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one

C20H15F3N4O — CID 10407661

IUPAC2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccc(C(F)(F)F)c2)nn1CCn1ccnc1
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)15-5-3-4-14(12-15)18-16-6-1-2-7-17(16)19(28)27(25-18)11-10-26-9-8-24-13-26/h1-9,12-13H,10-11H2
InChIKeyCCBBJJPOZAMCNI-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.98
Rot. Bonds4

About 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one

2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one (PubChem CID 10407661) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one
PubChem CID10407661
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccc(C(F)(F)F)c2)nn1CCn1ccnc1
InChIInChI=1S/C20H15F3N4O/c21-20(22,23)15-5-3-4-14(12-15)18-16-6-1-2-7-17(16)19(28)27(25-18)11-10-26-9-8-24-13-26/h1-9,12-13H,10-11H2
InChIKeyCCBBJJPOZAMCNI-UHFFFAOYSA-N
XLogP3.98
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The IUPAC name of 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one (CID 10407661) is 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one is O=c1c2ccccc2c(-c2cccc(C(F)(F)F)c2)nn1CCn1ccnc1.
What is the InChIKey of 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
The InChIKey is CCBBJJPOZAMCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c21-20(22,23)15-5-3-4-14(12-15)18-16-6-1-2-7-17(16)19(28)27(25-18)11-10-26-9-8-24-13-26/h1-9,12-13H,10-11H2.
What are the key properties of 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one?
2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one has a molecular weight of 384.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one is sourced from PubChem (CID 10407661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).