2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol

C31H24Cl2F3N3O2 — CID 118916040

IUPAC2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol
SMILESOCCOc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H24Cl2F3N3O2/c32-24-9-4-20(5-10-24)28(21-6-11-25(33)12-7-21)22-8-13-27-26(17-22)29(39-30(38-27)41-15-14-40)37-18-19-2-1-3-23(16-19)31(34,35)36/h1-13,16-17,28,40H,14-15,18H2,(H,37,38,39)
InChIKeyUQFPWHOVXABWIZ-UHFFFAOYSA-N
MW598.45 g/mol
LogP8.12
Rot. Bonds9

About 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol

2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol (PubChem CID 118916040) has the molecular formula C31H24Cl2F3N3O2 and a molecular weight of 598.45 g/mol. Its IUPAC name is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol
PubChem CID118916040
Molecular FormulaC31H24Cl2F3N3O2
Molecular Weight598.45 g/mol
Exact Mass597.12
IUPAC Name2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol
SMILESOCCOc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H24Cl2F3N3O2/c32-24-9-4-20(5-10-24)28(21-6-11-25(33)12-7-21)22-8-13-27-26(17-22)29(39-30(38-27)41-15-14-40)37-18-19-2-1-3-23(16-19)31(34,35)36/h1-13,16-17,28,40H,14-15,18H2,(H,37,38,39)
InChIKeyUQFPWHOVXABWIZ-UHFFFAOYSA-N
XLogP8.12
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.45
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol?
The IUPAC name of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol (CID 118916040) is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol.
What is the SMILES notation for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol?
The canonical SMILES for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol is OCCOc1nc(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]oxyethanol?
The InChIKey is UQFPWHOVXABWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F3N3O2/c32-24-9-4-20(5-10-24)28(21-6-11-25(33)12-7-21)22-8-13-27-26(17-22)29(39-30(38-27)41-15-14-40)37-18-19-2-1-3-23(16-19)31(34,35)36/h1-13,16-17,28,40H,14-15,18H2,(H,37,38,39).
What are the key properties of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol?
2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethanol has a molecular weight of 598.45 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]oxyethanol is sourced from PubChem (CID 118916040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).