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

C29H31ClF3N3O4S — CID 87223919

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

(2,2,2-trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate (PubChem CID 87223919) has the molecular formula C29H31ClF3N3O4S and a molecular weight of 610.10 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate
• PubChem CID: 87223919
• Molecular Formula: C29H31ClF3N3O4S
• Molecular Weight: 610.10 g/mol
• Exact Mass: 609.17
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate
• SMILES: CCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cccc1C1CCN(CCC(=O)OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C29H31ClF3N3O4S/c1-4-20-21(18-10-13-36(14-11-18)15-12-25(37)40-28(38)29(31,32)33)6-5-7-22(20)27-35-34-26(41-27)19-8-9-24(23(30)16-19)39-17(2)3/h5-9,16-18H,4,10-15H2,1-3H3
• InChIKey: OGFRXDYUXDQABE-UHFFFAOYSA-N
• XLogP: 7.08
• 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	7.08
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 (2,2,2-trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate (CID 87223919) is (2,2,2-trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate is CCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cccc1C1CCN(CCC(=O)OC(=O)C(F)(F)F)CC1.

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

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

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

(2,2,2-trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate has a molecular weight of 610.10 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 87223919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).