6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine

C28H19Cl2F3N4 — CID 118916235

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1cncc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C28H19Cl2F3N4/c29-22-6-1-18(2-7-22)26(19-3-8-23(30)9-4-19)20-5-10-25-24(12-20)27(37-16-36-25)35-14-17-11-21(15-34-13-17)28(31,32)33/h1-13,15-16,26H,14H2,(H,35,36,37)
InChIKeyPTRRXLAXDJMCMO-UHFFFAOYSA-N
MW539.39 g/mol
LogP8.14
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine (PubChem CID 118916235) has the molecular formula C28H19Cl2F3N4 and a molecular weight of 539.39 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine
PubChem CID118916235
Molecular FormulaC28H19Cl2F3N4
Molecular Weight539.39 g/mol
Exact Mass538.09
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine
SMILESFC(F)(F)c1cncc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C28H19Cl2F3N4/c29-22-6-1-18(2-7-22)26(19-3-8-23(30)9-4-19)20-5-10-25-24(12-20)27(37-16-36-25)35-14-17-11-21(15-34-13-17)28(31,32)33/h1-13,15-16,26H,14H2,(H,35,36,37)
InChIKeyPTRRXLAXDJMCMO-UHFFFAOYSA-N
XLogP8.14
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine (CID 118916235) is 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine is FC(F)(F)c1cncc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine?
The InChIKey is PTRRXLAXDJMCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F3N4/c29-22-6-1-18(2-7-22)26(19-3-8-23(30)9-4-19)20-5-10-25-24(12-20)27(37-16-36-25)35-14-17-11-21(15-34-13-17)28(31,32)33/h1-13,15-16,26H,14H2,(H,35,36,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine has a molecular weight of 539.39 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 118916235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).