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

C30H22Cl2F3N3 — CID 118916069

IUPAC6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc12
InChIInChI=1S/C30H22Cl2F3N3/c1-38(17-19-2-9-23(10-3-19)30(33,34)35)29-26-16-22(8-15-27(26)36-18-37-29)28(20-4-11-24(31)12-5-20)21-6-13-25(32)14-7-21/h2-16,18,28H,17H2,1H3
InChIKeyJYZFHDGSMQIKPU-UHFFFAOYSA-N
MW552.43 g/mol
LogP8.77
Rot. Bonds6

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

6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (PubChem CID 118916069) has the molecular formula C30H22Cl2F3N3 and a molecular weight of 552.43 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
PubChem CID118916069
Molecular FormulaC30H22Cl2F3N3
Molecular Weight552.43 g/mol
Exact Mass551.11
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
SMILESCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc12
InChIInChI=1S/C30H22Cl2F3N3/c1-38(17-19-2-9-23(10-3-19)30(33,34)35)29-26-16-22(8-15-27(26)36-18-37-29)28(20-4-11-24(31)12-5-20)21-6-13-25(32)14-7-21/h2-16,18,28H,17H2,1H3
InChIKeyJYZFHDGSMQIKPU-UHFFFAOYSA-N
XLogP8.77
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine (CID 118916069) is 6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is CN(Cc1ccc(C(F)(F)F)cc1)c1ncnc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc12.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
The InChIKey is JYZFHDGSMQIKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F3N3/c1-38(17-19-2-9-23(10-3-19)30(33,34)35)29-26-16-22(8-15-27(26)36-18-37-29)28(20-4-11-24(31)12-5-20)21-6-13-25(32)14-7-21/h2-16,18,28H,17H2,1H3.
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine has a molecular weight of 552.43 g/mol, XLogP of 8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 118916069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).