N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine

C28H18Cl2F3N3 — CID 139208738

IUPACN-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
SMILESFC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)cccc2n1
InChIInChI=1S/C28H18Cl2F3N3/c29-23-13-12-19(14-24(23)30)18-10-8-17(9-11-18)15-34-25-6-3-7-26-21(25)16-35-27(36-26)20-4-1-2-5-22(20)28(31,32)33/h1-14,16,34H,15H2
InChIKeyAIIAOWPWHYSYAO-UHFFFAOYSA-N
MW524.37 g/mol
LogP8.90
Rot. Bonds5

About N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine

N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (PubChem CID 139208738) has the molecular formula C28H18Cl2F3N3 and a molecular weight of 524.37 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine.

Molecular Properties

Compound NameN-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
PubChem CID139208738
Molecular FormulaC28H18Cl2F3N3
Molecular Weight524.37 g/mol
Exact Mass523.08
IUPAC NameN-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
SMILESFC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)cccc2n1
InChIInChI=1S/C28H18Cl2F3N3/c29-23-13-12-19(14-24(23)30)18-10-8-17(9-11-18)15-34-25-6-3-7-26-21(25)16-35-27(36-26)20-4-1-2-5-22(20)28(31,32)33/h1-14,16,34H,15H2
InChIKeyAIIAOWPWHYSYAO-UHFFFAOYSA-N
XLogP8.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The IUPAC name of N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (CID 139208738) is N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine.
What is the SMILES notation for N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The canonical SMILES for N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine is FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(-c4ccc(Cl)c(Cl)c4)cc3)cccc2n1.
What is the InChIKey of N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The InChIKey is AIIAOWPWHYSYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F3N3/c29-23-13-12-19(14-24(23)30)18-10-8-17(9-11-18)15-34-25-6-3-7-26-21(25)16-35-27(36-26)20-4-1-2-5-22(20)28(31,32)33/h1-14,16,34H,15H2.
What are the key properties of N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine has a molecular weight of 524.37 g/mol, XLogP of 8.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine is sourced from PubChem (CID 139208738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).