[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone

C24H24ClFN2O3S — CID 19500961

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19500961) has the molecular formula C24H24ClFN2O3S and a molecular weight of 474.99 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone
• PubChem CID: 19500961
• Molecular Formula: C24H24ClFN2O3S
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.12
• IUPAC Name: [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone
• SMILES: COc1cccc(OCc2csc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)c2)c1
• InChI: InChI=1S/C24H24ClFN2O3S/c1-30-18-4-2-5-19(13-18)31-15-17-12-23(32-16-17)24(29)28-10-8-27(9-11-28)14-20-21(25)6-3-7-22(20)26/h2-7,12-13,16H,8-11,14-15H2,1H3
• InChIKey: VLYKFADFSOEKMZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone?

The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone (CID 19500961) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone.

What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone?

The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone is COc1cccc(OCc2csc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)c2)c1.

What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone?

The InChIKey is VLYKFADFSOEKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O3S/c1-30-18-4-2-5-19(13-18)31-15-17-12-23(32-16-17)24(29)28-10-8-27(9-11-28)14-20-21(25)6-3-7-22(20)26/h2-7,12-13,16H,8-11,14-15H2,1H3.

What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone?

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 474.99 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19500961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).