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

C29H31ClF3N3O4S — CID 87223997

About [2-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]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]methyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87223997) has the molecular formula C29H31ClF3N3O4S and a molecular weight of 610.10 g/mol. Its IUPAC name is [2-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]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]methyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87223997
• Molecular Formula: C29H31ClF3N3O4S
• Molecular Weight: 610.10 g/mol
• Exact Mass: 609.17
• IUPAC Name: [2-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate
• SMILES: CCc1c(CC2CCN(CC(=O)OC(=O)C(F)(F)F)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
• InChI: InChI=1S/C29H31ClF3N3O4S/c1-4-21-19(14-18-10-12-36(13-11-18)16-25(37)40-28(38)29(31,32)33)6-5-7-22(21)26-34-27(41-35-26)20-8-9-24(23(30)15-20)39-17(2)3/h5-9,15,17-18H,4,10-14,16H2,1-3H3
• InChIKey: NMTXMWIXKUDDOZ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 81.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.10
LogP ≤ 5	6.76
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]methyl]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]methyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate (CID 87223997) is [2-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]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]methyl]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]methyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate is CCc1c(CC2CCN(CC(=O)OC(=O)C(F)(F)F)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.

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

The InChIKey is NMTXMWIXKUDDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N3O4S/c1-4-21-19(14-18-10-12-36(13-11-18)16-25(37)40-28(38)29(31,32)33)6-5-7-22(21)26-34-27(41-35-26)20-8-9-24(23(30)15-20)39-17(2)3/h5-9,15,17-18H,4,10-14,16H2,1-3H3.

What are the key properties of [2-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]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]methyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 610.10 g/mol, XLogP of 6.76, 9 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]methyl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87223997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).