2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol

C34H30Cl2F3N3O4 — CID 118916096

About 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 118916096) has the molecular formula C34H30Cl2F3N3O4 and a molecular weight of 672.53 g/mol. Its IUPAC name is 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 118916096
• Molecular Formula: C34H30Cl2F3N3O4
• Molecular Weight: 672.53 g/mol
• Exact Mass: 671.16
• IUPAC Name: 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: OCC(CO)(CO)COc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C34H30Cl2F3N3O4/c35-26-9-4-22(5-10-26)30(23-6-11-27(36)12-7-23)24-8-13-29-28(15-24)31(40-16-21-2-1-3-25(14-21)34(37,38)39)42-32(41-29)46-20-33(17-43,18-44)19-45/h1-15,30,43-45H,16-20H2,(H,40,41,42)
• InChIKey: ONTYEGURWWIAAP-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 107.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.53
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol (CID 118916096) is 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)COc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.

What is the InChIKey of 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is ONTYEGURWWIAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2F3N3O4/c35-26-9-4-22(5-10-26)30(23-6-11-27(36)12-7-23)24-8-13-29-28(15-24)31(40-16-21-2-1-3-25(14-21)34(37,38)39)42-32(41-29)46-20-33(17-43,18-44)19-45/h1-15,30,43-45H,16-20H2,(H,40,41,42).

What are the key properties of 2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol?

2-[[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 672.53 g/mol, XLogP of 7.09, 12 rotatable bonds, 4 hydrogen bond donors, and 7 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]oxymethyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 118916096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).