[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone

C23H22ClFN2O2S — CID 19495105

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19495105) has the molecular formula C23H22ClFN2O2S and a molecular weight of 444.96 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
• PubChem CID: 19495105
• Molecular Formula: C23H22ClFN2O2S
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.11
• IUPAC Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
• SMILES: O=C(c1cc(COc2ccccc2F)cs1)N1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C23H22ClFN2O2S/c24-19-7-5-17(6-8-19)14-26-9-11-27(12-10-26)23(28)22-13-18(16-30-22)15-29-21-4-2-1-3-20(21)25/h1-8,13,16H,9-12,14-15H2
• InChIKey: CVHDCPGZEJWBKH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone?

The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone (CID 19495105) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone.

What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone?

The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone is O=C(c1cc(COc2ccccc2F)cs1)N1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone?

The InChIKey is CVHDCPGZEJWBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2S/c24-19-7-5-17(6-8-19)14-26-9-11-27(12-10-26)23(28)22-13-18(16-30-22)15-29-21-4-2-1-3-20(21)25/h1-8,13,16H,9-12,14-15H2.

What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone?

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 444.96 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19495105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).