CDLJBWIJERQBAP-UHFFFAOYSA-N

C₂₅H₁₅F₃N₄O — CID 146487064

About CDLJBWIJERQBAP-UHFFFAOYSA-N

CDLJBWIJERQBAP-UHFFFAOYSA-N (PubChem CID 146487064) has the molecular formula C₂₅H₁₅F₃N₄O and a molecular weight of 444.42 g/mol. Its IUPAC name is 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: CDLJBWIJERQBAP-UHFFFAOYSA-N
• PubChem CID: 146487064
• Molecular Formula: C₂₅H₁₅F₃N₄O
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.12
• IUPAC Name: 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• SMILES: Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncnc2c1
• InChI: InChI=1S/C25H15F3N4O/c1-15-5-9-21-23(20(15)10-7-16-6-8-17-13-29-14-30-22(17)11-16)33-32-24(21)31-19-4-2-3-18(12-19)25(26,27)28/h2-6,8-9,11-14H,1H3,(H,31,32)
• InChIKey: CDLJBWIJERQBAP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 63.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CDLJBWIJERQBAP-UHFFFAOYSA-N?

The IUPAC name of CDLJBWIJERQBAP-UHFFFAOYSA-N (CID 146487064) is 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

What is the SMILES notation for CDLJBWIJERQBAP-UHFFFAOYSA-N?

The canonical SMILES for CDLJBWIJERQBAP-UHFFFAOYSA-N is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncnc2c1.

What is the InChIKey of CDLJBWIJERQBAP-UHFFFAOYSA-N?

The InChIKey is CDLJBWIJERQBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N4O/c1-15-5-9-21-23(20(15)10-7-16-6-8-17-13-29-14-30-22(17)11-16)33-32-24(21)31-19-4-2-3-18(12-19)25(26,27)28/h2-6,8-9,11-14H,1H3,(H,31,32).

What are the key properties of CDLJBWIJERQBAP-UHFFFAOYSA-N?

CDLJBWIJERQBAP-UHFFFAOYSA-N has a molecular weight of 444.42 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CDLJBWIJERQBAP-UHFFFAOYSA-N is sourced from PubChem (CID 146487064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146487064 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.