4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol

C33H28Cl2F3N3O2 — CID 118916152

About 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol

4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol (PubChem CID 118916152) has the molecular formula C33H28Cl2F3N3O2 and a molecular weight of 626.51 g/mol. Its IUPAC name is 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol.

Molecular Properties

• Compound Name: 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol
• PubChem CID: 118916152
• Molecular Formula: C33H28Cl2F3N3O2
• Molecular Weight: 626.51 g/mol
• Exact Mass: 625.15
• IUPAC Name: 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol
• SMILES: OCCCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C33H28Cl2F3N3O2/c34-26-12-5-22(6-13-26)30(23-7-14-27(35)15-8-23)24-9-16-29-28(19-24)31(41-32(40-29)43-18-2-1-17-42)39-20-21-3-10-25(11-4-21)33(36,37)38/h3-16,19,30,42H,1-2,17-18,20H2,(H,39,40,41)
• InChIKey: VKHICDBOFHQORG-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol?

The IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol (CID 118916152) is 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol.

What is the SMILES notation for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol?

The canonical SMILES for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol is OCCCCOc1nc(NCc2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.

What is the InChIKey of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol?

The InChIKey is VKHICDBOFHQORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2F3N3O2/c34-26-12-5-22(6-13-26)30(23-7-14-27(35)15-8-23)24-9-16-29-28(19-24)31(41-32(40-29)43-18-2-1-17-42)39-20-21-3-10-25(11-4-21)33(36,37)38/h3-16,19,30,42H,1-2,17-18,20H2,(H,39,40,41).

What are the key properties of 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol?

4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol has a molecular weight of 626.51 g/mol, XLogP of 8.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[bis(4-chlorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxybutan-1-ol is sourced from PubChem (CID 118916152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).