2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide

C28H24ClF3N4O3 — CID 71678715

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide (PubChem CID 71678715) has the molecular formula C28H24ClF3N4O3 and a molecular weight of 556.97 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide
• PubChem CID: 71678715
• Molecular Formula: C28H24ClF3N4O3
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide
• SMILES: CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Oc4cccc(C(F)(F)F)c4)ncnc23)c1
• InChI: InChI=1S/C28H24ClF3N4O3/c1-27(2,3)26(38)33-14-16-10-11-21(29)20(12-16)24(37)36-22-9-5-8-19-23(22)34-15-35-25(19)39-18-7-4-6-17(13-18)28(30,31)32/h4-13,15H,14H2,1-3H3,(H,33,38)(H,36,37)
• InChIKey: XNHUJQSFKRDRII-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide?

The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide (CID 71678715) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide.

What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide?

The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Oc4cccc(C(F)(F)F)c4)ncnc23)c1.

What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide?

The InChIKey is XNHUJQSFKRDRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O3/c1-27(2,3)26(38)33-14-16-10-11-21(29)20(12-16)24(37)36-22-9-5-8-19-23(22)34-15-35-25(19)39-18-7-4-6-17(13-18)28(30,31)32/h4-13,15H,14H2,1-3H3,(H,33,38)(H,36,37).

What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide?

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide has a molecular weight of 556.97 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide is sourced from PubChem (CID 71678715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).