3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide

C24H18F3N3O2 — CID 11848374

IUPAC3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2nncc3cc(-c4cc(C(N)=O)ccc4C)ccc23)c(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O2/c1-13-3-4-15(23(28)31)10-20(13)14-5-7-18-16(9-14)12-29-30-22(18)19-8-6-17(32-2)11-21(19)24(25,26)27/h3-12H,1-2H3,(H2,28,31)
InChIKeyPPZHKFVTEWHJII-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.40
Rot. Bonds4

About 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide

3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide (PubChem CID 11848374) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide
PubChem CID11848374
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2nncc3cc(-c4cc(C(N)=O)ccc4C)ccc23)c(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O2/c1-13-3-4-15(23(28)31)10-20(13)14-5-7-18-16(9-14)12-29-30-22(18)19-8-6-17(32-2)11-21(19)24(25,26)27/h3-12H,1-2H3,(H2,28,31)
InChIKeyPPZHKFVTEWHJII-UHFFFAOYSA-N
XLogP5.40
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide?
The IUPAC name of 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide (CID 11848374) is 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide?
The canonical SMILES for 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide is COc1ccc(-c2nncc3cc(-c4cc(C(N)=O)ccc4C)ccc23)c(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide?
The InChIKey is PPZHKFVTEWHJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c1-13-3-4-15(23(28)31)10-20(13)14-5-7-18-16(9-14)12-29-30-22(18)19-8-6-17(32-2)11-21(19)24(25,26)27/h3-12H,1-2H3,(H2,28,31).
What are the key properties of 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide?
3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide has a molecular weight of 437.42 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-methoxy-2-(trifluoromethyl)phenyl]phthalazin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 11848374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).