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

C31H22Cl2F3N3O3 — CID 118916126

IUPAC2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid
SMILESO=C(O)COc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H22Cl2F3N3O3/c32-23-9-4-19(5-10-23)28(20-6-11-24(33)12-7-20)21-8-13-26-25(15-21)29(39-30(38-26)42-17-27(40)41)37-16-18-2-1-3-22(14-18)31(34,35)36/h1-15,28H,16-17H2,(H,40,41)(H,37,38,39)
InChIKeyYDTXWLNWZDXLGB-UHFFFAOYSA-N
MW612.44 g/mol
LogP8.21
Rot. Bonds9

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

2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid (PubChem CID 118916126) has the molecular formula C31H22Cl2F3N3O3 and a molecular weight of 612.44 g/mol. Its IUPAC name is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid
PubChem CID118916126
Molecular FormulaC31H22Cl2F3N3O3
Molecular Weight612.44 g/mol
Exact Mass611.10
IUPAC Name2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid
SMILESO=C(O)COc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H22Cl2F3N3O3/c32-23-9-4-19(5-10-23)28(20-6-11-24(33)12-7-20)21-8-13-26-25(15-21)29(39-30(38-26)42-17-27(40)41)37-16-18-2-1-3-22(14-18)31(34,35)36/h1-15,28H,16-17H2,(H,40,41)(H,37,38,39)
InChIKeyYDTXWLNWZDXLGB-UHFFFAOYSA-N
XLogP8.21
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.44
LogP ≤ 58.21
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]oxyacetic acid?
The IUPAC name of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid (CID 118916126) is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid is O=C(O)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]oxyacetic acid?
The InChIKey is YDTXWLNWZDXLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F3N3O3/c32-23-9-4-19(5-10-23)28(20-6-11-24(33)12-7-20)21-8-13-26-25(15-21)29(39-30(38-26)42-17-27(40)41)37-16-18-2-1-3-22(14-18)31(34,35)36/h1-15,28H,16-17H2,(H,40,41)(H,37,38,39).
What are the key properties of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid?
2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyacetic acid has a molecular weight of 612.44 g/mol, XLogP of 8.21, 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]oxyacetic acid is sourced from PubChem (CID 118916126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).