6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine

C28H18Cl2F3N3O2S — CID 118916246

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine
SMILESO=S(=O)(c1ccc(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1)C(F)(F)F
InChIInChI=1S/C28H18Cl2F3N3O2S/c29-20-6-1-17(2-7-20)26(18-3-8-21(30)9-4-18)19-5-14-25-24(15-19)27(35-16-34-25)36-22-10-12-23(13-11-22)39(37,38)28(31,32)33/h1-16,26H,(H,34,35,36)
InChIKeyWBNKWDHXVCSHJJ-UHFFFAOYSA-N
MW588.44 g/mol
LogP8.15
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine (PubChem CID 118916246) has the molecular formula C28H18Cl2F3N3O2S and a molecular weight of 588.44 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine
PubChem CID118916246
Molecular FormulaC28H18Cl2F3N3O2S
Molecular Weight588.44 g/mol
Exact Mass587.04
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine
SMILESO=S(=O)(c1ccc(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1)C(F)(F)F
InChIInChI=1S/C28H18Cl2F3N3O2S/c29-20-6-1-17(2-7-20)26(18-3-8-21(30)9-4-18)19-5-14-25-24(15-19)27(35-16-34-25)36-22-10-12-23(13-11-22)39(37,38)28(31,32)33/h1-16,26H,(H,34,35,36)
InChIKeyWBNKWDHXVCSHJJ-UHFFFAOYSA-N
XLogP8.15
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.44
LogP ≤ 58.15
H-Bond Donors ≤ 51
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 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine (CID 118916246) is 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine is O=S(=O)(c1ccc(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)cc1)C(F)(F)F.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine?
The InChIKey is WBNKWDHXVCSHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F3N3O2S/c29-20-6-1-17(2-7-20)26(18-3-8-21(30)9-4-18)19-5-14-25-24(15-19)27(35-16-34-25)36-22-10-12-23(13-11-22)39(37,38)28(31,32)33/h1-16,26H,(H,34,35,36).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine has a molecular weight of 588.44 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[4-(trifluoromethylsulfonyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 118916246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).