3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C23H17F3N4O — CID 11711497

IUPAC3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc2cc(-c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc2n1
InChIInChI=1S/C23H17F3N4O/c1-27-22-28-13-17-11-15(8-9-20(17)30-22)14-4-2-5-16(10-14)21(31)29-19-7-3-6-18(12-19)23(24,25)26/h2-13H,1H3,(H,29,31)(H,27,28,30)
InChIKeyVJPGNKAKJWMHKN-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.61
Rot. Bonds4

About 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11711497) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID11711497
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc2cc(-c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc2n1
InChIInChI=1S/C23H17F3N4O/c1-27-22-28-13-17-11-15(8-9-20(17)30-22)14-4-2-5-16(10-14)21(31)29-19-7-3-6-18(12-19)23(24,25)26/h2-13H,1H3,(H,29,31)(H,27,28,30)
InChIKeyVJPGNKAKJWMHKN-UHFFFAOYSA-N
XLogP5.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 11711497) is 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is CNc1ncc2cc(-c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc2n1.
What is the InChIKey of 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VJPGNKAKJWMHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-27-22-28-13-17-11-15(8-9-20(17)30-22)14-4-2-5-16(10-14)21(31)29-19-7-3-6-18(12-19)23(24,25)26/h2-13H,1H3,(H,29,31)(H,27,28,30).
What are the key properties of 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 422.41 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11711497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).