2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide

C33H27Cl2F3N4O3 — CID 118916083

About 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide

2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide (PubChem CID 118916083) has the molecular formula C33H27Cl2F3N4O3 and a molecular weight of 655.50 g/mol. Its IUPAC name is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide
• PubChem CID: 118916083
• Molecular Formula: C33H27Cl2F3N4O3
• Molecular Weight: 655.50 g/mol
• Exact Mass: 654.14
• IUPAC Name: 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide
• SMILES: O=C(COc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1)NCCO
• InChI: InChI=1S/C33H27Cl2F3N4O3/c34-25-9-4-21(5-10-25)30(22-6-11-26(35)12-7-22)23-8-13-28-27(17-23)31(42-32(41-28)45-19-29(44)39-14-15-43)40-18-20-2-1-3-24(16-20)33(36,37)38/h1-13,16-17,30,43H,14-15,18-19H2,(H,39,44)(H,40,41,42)
• InChIKey: YMRAMJXPOJXMAC-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.50
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide (CID 118916083) is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide is O=C(COc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1)NCCO.

What is the InChIKey of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide?

The InChIKey is YMRAMJXPOJXMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2F3N4O3/c34-25-9-4-21(5-10-25)30(22-6-11-26(35)12-7-22)23-8-13-28-27(17-23)31(42-32(41-28)45-19-29(44)39-14-15-43)40-18-20-2-1-3-24(16-20)33(36,37)38/h1-13,16-17,30,43H,14-15,18-19H2,(H,39,44)(H,40,41,42).

What are the key properties of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide?

2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide has a molecular weight of 655.50 g/mol, XLogP of 7.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxy-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 118916083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).