[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone

C23H21ClF2N2O2S — CID 19505198

About [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone

[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19505198) has the molecular formula C23H21ClF2N2O2S and a molecular weight of 462.95 g/mol. Its IUPAC name is [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19505198
• Molecular Formula: C23H21ClF2N2O2S
• Molecular Weight: 462.95 g/mol
• Exact Mass: 462.10
• IUPAC Name: [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cc(COc2cccc(Cl)c2)cs1)N1CCN(Cc2cccc(F)c2F)CC1
• InChI: InChI=1S/C23H21ClF2N2O2S/c24-18-4-2-5-19(12-18)30-14-16-11-21(31-15-16)23(29)28-9-7-27(8-10-28)13-17-3-1-6-20(25)22(17)26/h1-6,11-12,15H,7-10,13-14H2
• InChIKey: BLGQEXWWRNJZBW-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.95
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone (CID 19505198) is [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1cc(COc2cccc(Cl)c2)cs1)N1CCN(Cc2cccc(F)c2F)CC1.

What is the InChIKey of [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is BLGQEXWWRNJZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O2S/c24-18-4-2-5-19(12-18)30-14-16-11-21(31-15-16)23(29)28-9-7-27(8-10-28)13-17-3-1-6-20(25)22(17)26/h1-6,11-12,15H,7-10,13-14H2.

What are the key properties of [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?

[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 462.95 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19505198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).