3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide

C32H27Cl2F3N4O3 — CID 69292426

About 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide

3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide (PubChem CID 69292426) has the molecular formula C32H27Cl2F3N4O3 and a molecular weight of 643.49 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide
• PubChem CID: 69292426
• Molecular Formula: C32H27Cl2F3N4O3
• Molecular Weight: 643.49 g/mol
• Exact Mass: 642.14
• IUPAC Name: 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide
• SMILES: CCN(CC)c1ccc(-c2nc3cc(NC(=O)c4cc(Cl)cc(Cl)c4)ccc3o2)cc1.O=C(NC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C24H21Cl2N3O2.C8H6F3NO/c1-3-29(4-2)20-8-5-15(6-9-20)24-28-21-14-19(7-10-22(21)31-24)27-23(30)16-11-17(25)13-18(26)12-16;9-8(10,11)12-7(13)6-4-2-1-3-5-6/h5-14H,3-4H2,1-2H3,(H,27,30);1-5H,(H,12,13)
• InChIKey: ULEPTILZZNVTHM-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.49
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide?

The IUPAC name of 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide (CID 69292426) is 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide.

What is the SMILES notation for 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide?

The canonical SMILES for 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide is CCN(CC)c1ccc(-c2nc3cc(NC(=O)c4cc(Cl)cc(Cl)c4)ccc3o2)cc1.O=C(NC(F)(F)F)c1ccccc1.

What is the InChIKey of 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide?

The InChIKey is ULEPTILZZNVTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2.C8H6F3NO/c1-3-29(4-2)20-8-5-15(6-9-20)24-28-21-14-19(7-10-22(21)31-24)27-23(30)16-11-17(25)13-18(26)12-16;9-8(10,11)12-7(13)6-4-2-1-3-5-6/h5-14H,3-4H2,1-2H3,(H,27,30);1-5H,(H,12,13).

What are the key properties of 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide?

3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide has a molecular weight of 643.49 g/mol, XLogP of 8.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide;N-(trifluoromethyl)benzamide is sourced from PubChem (CID 69292426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).