[2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate

C28H29ClF3N3O4S — CID 87223998

About [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate

[2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87223998) has the molecular formula C28H29ClF3N3O4S and a molecular weight of 596.07 g/mol. Its IUPAC name is [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87223998
• Molecular Formula: C28H29ClF3N3O4S
• Molecular Weight: 596.07 g/mol
• Exact Mass: 595.15
• IUPAC Name: [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate
• SMILES: CCc1c(-c2nsc(-c3ccc(OC(C)C)c(Cl)c3)n2)cccc1C1CCN(CC(=O)OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C28H29ClF3N3O4S/c1-4-19-20(17-10-12-35(13-11-17)15-24(36)39-27(37)28(30,31)32)6-5-7-21(19)25-33-26(40-34-25)18-8-9-23(22(29)14-18)38-16(2)3/h5-9,14,16-17H,4,10-13,15H2,1-3H3
• InChIKey: KRXFFDDIARMZHX-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 81.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.07
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate (CID 87223998) is [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate is CCc1c(-c2nsc(-c3ccc(OC(C)C)c(Cl)c3)n2)cccc1C1CCN(CC(=O)OC(=O)C(F)(F)F)CC1.

What is the InChIKey of [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is KRXFFDDIARMZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O4S/c1-4-19-20(17-10-12-35(13-11-17)15-24(36)39-27(37)28(30,31)32)6-5-7-21(19)25-33-26(40-34-25)18-8-9-23(22(29)14-18)38-16(2)3/h5-9,14,16-17H,4,10-13,15H2,1-3H3.

What are the key properties of [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate?

[2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 596.07 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87223998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).