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

C34H27Cl2F3N4O2 — CID 118916105

IUPAC3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile
SMILESN#CCCOCCOc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C34H27Cl2F3N4O2/c35-27-10-5-23(6-11-27)31(24-7-12-28(36)13-8-24)25-9-14-30-29(20-25)32(43-33(42-30)45-18-17-44-16-2-15-40)41-21-22-3-1-4-26(19-22)34(37,38)39/h1,3-14,19-20,31H,2,16-18,21H2,(H,41,42,43)
InChIKeyPQZQUIKLTABABQ-UHFFFAOYSA-N
MW651.52 g/mol
LogP9.06
Rot. Bonds12

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

3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile (PubChem CID 118916105) has the molecular formula C34H27Cl2F3N4O2 and a molecular weight of 651.52 g/mol. Its IUPAC name is 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile
PubChem CID118916105
Molecular FormulaC34H27Cl2F3N4O2
Molecular Weight651.52 g/mol
Exact Mass650.15
IUPAC Name3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile
SMILESN#CCCOCCOc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C34H27Cl2F3N4O2/c35-27-10-5-23(6-11-27)31(24-7-12-28(36)13-8-24)25-9-14-30-29(20-25)32(43-33(42-30)45-18-17-44-16-2-15-40)41-21-22-3-1-4-26(19-22)34(37,38)39/h1,3-14,19-20,31H,2,16-18,21H2,(H,41,42,43)
InChIKeyPQZQUIKLTABABQ-UHFFFAOYSA-N
XLogP9.06
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.52
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile?
The IUPAC name of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile (CID 118916105) is 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile.
What is the SMILES notation for 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile?
The canonical SMILES for 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile is N#CCCOCCOc1nc(NCc2cccc(C(F)(F)F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile?
The InChIKey is PQZQUIKLTABABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2F3N4O2/c35-27-10-5-23(6-11-27)31(24-7-12-28(36)13-8-24)25-9-14-30-29(20-25)32(43-33(42-30)45-18-17-44-16-2-15-40)41-21-22-3-1-4-26(19-22)34(37,38)39/h1,3-14,19-20,31H,2,16-18,21H2,(H,41,42,43).
What are the key properties of 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile?
3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile has a molecular weight of 651.52 g/mol, XLogP of 9.06, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]oxyethoxy]propanenitrile is sourced from PubChem (CID 118916105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).