[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone

C25H26ClFN2O3 — CID 19290971

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone (PubChem CID 19290971) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
• PubChem CID: 19290971
• Molecular Formula: C25H26ClFN2O3
• Molecular Weight: 456.95 g/mol
• Exact Mass: 456.16
• IUPAC Name: [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
• SMILES: Cc1cccc(C)c1OCc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)o1
• InChI: InChI=1S/C25H26ClFN2O3/c1-17-4-3-5-18(2)24(17)31-16-21-8-9-23(32-21)25(30)29-12-10-28(11-13-29)15-19-6-7-20(27)14-22(19)26/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: CTZRLHAUYZSDKX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.95
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone?

The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone (CID 19290971) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone.

What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone?

The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone is Cc1cccc(C)c1OCc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)o1.

What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone?

The InChIKey is CTZRLHAUYZSDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c1-17-4-3-5-18(2)24(17)31-16-21-8-9-23(32-21)25(30)29-12-10-28(11-13-29)15-19-6-7-20(27)14-22(19)26/h3-9,14H,10-13,15-16H2,1-2H3.

What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone?

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone has a molecular weight of 456.95 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19290971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).