2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide

C21H20F3N3O2 — CID 57435298

IUPAC2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide
SMILESCC(C)C(C(N)=O)c1nc2cc(C(F)(F)F)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H20F3N3O2/c1-12(2)17(18(25)28)19-26-16-10-14(21(22,23)24)8-9-15(16)20(29)27(19)11-13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3,(H2,25,28)
InChIKeyVZDIYUSNOMQAER-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.69
Rot. Bonds5

About 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide

2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide (PubChem CID 57435298) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide
PubChem CID57435298
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide
SMILESCC(C)C(C(N)=O)c1nc2cc(C(F)(F)F)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H20F3N3O2/c1-12(2)17(18(25)28)19-26-16-10-14(21(22,23)24)8-9-15(16)20(29)27(19)11-13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3,(H2,25,28)
InChIKeyVZDIYUSNOMQAER-UHFFFAOYSA-N
XLogP3.69
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide?
The IUPAC name of 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide (CID 57435298) is 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide?
The canonical SMILES for 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide is CC(C)C(C(N)=O)c1nc2cc(C(F)(F)F)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide?
The InChIKey is VZDIYUSNOMQAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-12(2)17(18(25)28)19-26-16-10-14(21(22,23)24)8-9-15(16)20(29)27(19)11-13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3,(H2,25,28).
What are the key properties of 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide?
2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide has a molecular weight of 403.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-4-oxo-7-(trifluoromethyl)quinazolin-2-yl]-3-methylbutanamide is sourced from PubChem (CID 57435298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).