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

C28H29ClF3N3O4S — CID 87223926

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

(2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate (PubChem CID 87223926) has the molecular formula C28H29ClF3N3O4S and a molecular weight of 596.07 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate
• PubChem CID: 87223926
• Molecular Formula: C28H29ClF3N3O4S
• Molecular Weight: 596.07 g/mol
• Exact Mass: 595.15
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate
• SMILES: CCc1c(CN2CCC(C(=O)OC(=O)C(F)(F)F)CC2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
• InChI: InChI=1S/C28H29ClF3N3O4S/c1-4-20-19(15-35-12-10-17(11-13-35)26(36)39-27(37)28(30,31)32)6-5-7-21(20)25-34-33-24(40-25)18-8-9-23(22(29)14-18)38-16(2)3/h5-9,14,16-17H,4,10-13,15H2,1-3H3
• InChIKey: INZZXPDKYMQMAQ-UHFFFAOYSA-N
• XLogP: 6.72
• 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	6.72
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) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate (CID 87223926) is (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate is CCc1c(CN2CCC(C(=O)OC(=O)C(F)(F)F)CC2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.

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

The InChIKey is INZZXPDKYMQMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O4S/c1-4-20-19(15-35-12-10-17(11-13-35)26(36)39-27(37)28(30,31)32)6-5-7-21(20)25-34-33-24(40-25)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 (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate?

(2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate has a molecular weight of 596.07 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 87223926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).