6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine

C28H25Cl2F3N4 — CID 118916016

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine
SMILESFC(F)(F)CN1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H25Cl2F3N4/c29-21-6-1-18(2-7-21)26(19-3-8-22(30)9-4-19)20-5-10-25-24(15-20)27(35-17-34-25)36-23-11-13-37(14-12-23)16-28(31,32)33/h1-10,15,17,23,26H,11-14,16H2,(H,34,35,36)
InChIKeyBZKRNMIFICHTGP-UHFFFAOYSA-N
MW545.44 g/mol
LogP7.56
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine (PubChem CID 118916016) has the molecular formula C28H25Cl2F3N4 and a molecular weight of 545.44 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine
PubChem CID118916016
Molecular FormulaC28H25Cl2F3N4
Molecular Weight545.44 g/mol
Exact Mass544.14
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine
SMILESFC(F)(F)CN1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H25Cl2F3N4/c29-21-6-1-18(2-7-21)26(19-3-8-22(30)9-4-19)20-5-10-25-24(15-20)27(35-17-34-25)36-23-11-13-37(14-12-23)16-28(31,32)33/h1-10,15,17,23,26H,11-14,16H2,(H,34,35,36)
InChIKeyBZKRNMIFICHTGP-UHFFFAOYSA-N
XLogP7.56
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 57.56
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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine (CID 118916016) is 6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine is FC(F)(F)CN1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine?
The InChIKey is BZKRNMIFICHTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N4/c29-21-6-1-18(2-7-21)26(19-3-8-22(30)9-4-19)20-5-10-25-24(15-20)27(35-17-34-25)36-23-11-13-37(14-12-23)16-28(31,32)33/h1-10,15,17,23,26H,11-14,16H2,(H,34,35,36).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine has a molecular weight of 545.44 g/mol, XLogP of 7.56, 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 118916016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).