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

C30H33ClF3N3O5S — CID 140570365

About (2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate

(2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate (PubChem CID 140570365) has the molecular formula C30H33ClF3N3O5S and a molecular weight of 640.12 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate
• PubChem CID: 140570365
• Molecular Formula: C30H33ClF3N3O5S
• Molecular Weight: 640.12 g/mol
• Exact Mass: 639.18
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate
• SMILES: CCc1c(CC2CCN(CCC(=O)OOC(=O)C(F)(F)F)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
• InChI: InChI=1S/C30H33ClF3N3O5S/c1-4-22-20(16-19-10-13-37(14-11-19)15-12-26(38)41-42-29(39)30(32,33)34)6-5-7-23(22)27-35-28(43-36-27)21-8-9-25(24(31)17-21)40-18(2)3/h5-9,17-19H,4,10-16H2,1-3H3
• InChIKey: LWECCKSQBYZOHC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 90.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.12
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate (CID 140570365) is (2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate is CCc1c(CC2CCN(CCC(=O)OOC(=O)C(F)(F)F)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.

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

The InChIKey is LWECCKSQBYZOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N3O5S/c1-4-22-20(16-19-10-13-37(14-11-19)15-12-26(38)41-42-29(39)30(32,33)34)6-5-7-23(22)27-35-28(43-36-27)21-8-9-25(24(31)17-21)40-18(2)3/h5-9,17-19H,4,10-16H2,1-3H3.

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

(2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate has a molecular weight of 640.12 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propaneperoxoate is sourced from PubChem (CID 140570365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).