4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline

C20H18ClF3N4 — CID 71689078

IUPAC4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline
SMILESFC(F)(F)c1nc(N2CCN(Cc3ccccc3Cl)CC2)c2ccccc2n1
InChIInChI=1S/C20H18ClF3N4/c21-16-7-3-1-5-14(16)13-27-9-11-28(12-10-27)18-15-6-2-4-8-17(15)25-19(26-18)20(22,23)24/h1-8H,9-13H2
InChIKeyCPKQWSISVJOOJV-UHFFFAOYSA-N
MW406.84 g/mol
LogP4.62
Rot. Bonds3

About 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline

4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline (PubChem CID 71689078) has the molecular formula C20H18ClF3N4 and a molecular weight of 406.84 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline
PubChem CID71689078
Molecular FormulaC20H18ClF3N4
Molecular Weight406.84 g/mol
Exact Mass406.12
IUPAC Name4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline
SMILESFC(F)(F)c1nc(N2CCN(Cc3ccccc3Cl)CC2)c2ccccc2n1
InChIInChI=1S/C20H18ClF3N4/c21-16-7-3-1-5-14(16)13-27-9-11-28(12-10-27)18-15-6-2-4-8-17(15)25-19(26-18)20(22,23)24/h1-8H,9-13H2
InChIKeyCPKQWSISVJOOJV-UHFFFAOYSA-N
XLogP4.62
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline (CID 71689078) is 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline is FC(F)(F)c1nc(N2CCN(Cc3ccccc3Cl)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline?
The InChIKey is CPKQWSISVJOOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4/c21-16-7-3-1-5-14(16)13-27-9-11-28(12-10-27)18-15-6-2-4-8-17(15)25-19(26-18)20(22,23)24/h1-8H,9-13H2.
What are the key properties of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline?
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline has a molecular weight of 406.84 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 71689078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).