3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide

C22H14ClF3N4O — CID 11683692

IUPAC3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)ccc2n1
InChIInChI=1S/C22H14ClF3N4O/c23-18-6-4-13(20(31)29-16-3-1-2-15(10-16)22(24,25)26)9-17(18)12-5-7-19-14(8-12)11-28-21(27)30-19/h1-11H,(H,29,31)(H2,27,28,30)
InChIKeyCOCBLXXASLXQGL-UHFFFAOYSA-N
MW442.83 g/mol
LogP5.80
Rot. Bonds3

About 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide

3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11683692) has the molecular formula C22H14ClF3N4O and a molecular weight of 442.83 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID11683692
Molecular FormulaC22H14ClF3N4O
Molecular Weight442.83 g/mol
Exact Mass442.08
IUPAC Name3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)ccc2n1
InChIInChI=1S/C22H14ClF3N4O/c23-18-6-4-13(20(31)29-16-3-1-2-15(10-16)22(24,25)26)9-17(18)12-5-7-19-14(8-12)11-28-21(27)30-19/h1-11H,(H,29,31)(H2,27,28,30)
InChIKeyCOCBLXXASLXQGL-UHFFFAOYSA-N
XLogP5.80
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide (CID 11683692) is 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide is Nc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3Cl)ccc2n1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is COCBLXXASLXQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O/c23-18-6-4-13(20(31)29-16-3-1-2-15(10-16)22(24,25)26)9-17(18)12-5-7-19-14(8-12)11-28-21(27)30-19/h1-11H,(H,29,31)(H2,27,28,30).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide?
3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 442.83 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11683692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).