[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C29H27F3N4O4S — CID 3925927

About [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3925927) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 3925927
• Molecular Formula: C29H27F3N4O4S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.17
• IUPAC Name: [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: COc1cccc(Cc2nsc(Oc3cc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)ccc3OC)n2)c1
• InChI: InChI=1S/C29H27F3N4O4S/c1-38-23-8-3-5-19(15-23)16-26-33-28(41-34-26)40-25-17-20(9-10-24(25)39-2)27(37)36-13-11-35(12-14-36)22-7-4-6-21(18-22)29(30,31)32/h3-10,15,17-18H,11-14,16H2,1-2H3
• InChIKey: LZFHEIGYUHZNLJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 77.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3925927) is [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1cccc(Cc2nsc(Oc3cc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)ccc3OC)n2)c1.

What is the InChIKey of [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is LZFHEIGYUHZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c1-38-23-8-3-5-19(15-23)16-26-33-28(41-34-26)40-25-17-20(9-10-24(25)39-2)27(37)36-13-11-35(12-14-36)22-7-4-6-21(18-22)29(30,31)32/h3-10,15,17-18H,11-14,16H2,1-2H3.

What are the key properties of [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 584.62 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3925927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).