1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine

C23H22ClF3N2O — CID 22762586

IUPAC1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(Cc3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)CC2)cc1
InChIInChI=1S/C23H22ClF3N2O/c1-16-2-5-18(6-3-16)29-12-10-28(11-13-29)15-19-7-9-22(30-19)17-4-8-21(24)20(14-17)23(25,26)27/h2-9,14H,10-13,15H2,1H3
InChIKeyFWMBEVALSPDSOS-UHFFFAOYSA-N
MW434.89 g/mol
LogP6.25
Rot. Bonds4

About 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine

1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine (PubChem CID 22762586) has the molecular formula C23H22ClF3N2O and a molecular weight of 434.89 g/mol. Its IUPAC name is 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine
PubChem CID22762586
Molecular FormulaC23H22ClF3N2O
Molecular Weight434.89 g/mol
Exact Mass434.14
IUPAC Name1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(Cc3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)CC2)cc1
InChIInChI=1S/C23H22ClF3N2O/c1-16-2-5-18(6-3-16)29-12-10-28(11-13-29)15-19-7-9-22(30-19)17-4-8-21(24)20(14-17)23(25,26)27/h2-9,14H,10-13,15H2,1H3
InChIKeyFWMBEVALSPDSOS-UHFFFAOYSA-N
XLogP6.25
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.89
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine 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 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine (CID 22762586) is 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine is Cc1ccc(N2CCN(Cc3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)CC2)cc1.
What is the InChIKey of 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine?
The InChIKey is FWMBEVALSPDSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O/c1-16-2-5-18(6-3-16)29-12-10-28(11-13-29)15-19-7-9-22(30-19)17-4-8-21(24)20(14-17)23(25,26)27/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine?
1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine has a molecular weight of 434.89 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 22762586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).