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

C27H27ClF3N3O4S — CID 87223971

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

(2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate (PubChem CID 87223971) has the molecular formula C27H27ClF3N3O4S and a molecular weight of 582.04 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate
• PubChem CID: 87223971
• Molecular Formula: C27H27ClF3N3O4S
• Molecular Weight: 582.04 g/mol
• Exact Mass: 581.14
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate
• SMILES: CCc1c(CCN2CC(C(=O)OC(=O)C(F)(F)F)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
• InChI: InChI=1S/C27H27ClF3N3O4S/c1-4-19-16(10-11-34-13-18(14-34)25(35)38-26(36)27(29,30)31)6-5-7-20(19)24-33-32-23(39-24)17-8-9-22(21(28)12-17)37-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3
• InChIKey: MDCZJDNLIXIWIC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 81.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.04
LogP ≤ 5	5.98
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-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate (CID 87223971) is (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate is CCc1c(CCN2CC(C(=O)OC(=O)C(F)(F)F)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.

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

The InChIKey is MDCZJDNLIXIWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O4S/c1-4-19-16(10-11-34-13-18(14-34)25(35)38-26(36)27(29,30)31)6-5-7-20(19)24-33-32-23(39-24)17-8-9-22(21(28)12-17)37-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3.

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

(2,2,2-trifluoroacetyl) 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate has a molecular weight of 582.04 g/mol, XLogP of 5.98, 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) 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylate is sourced from PubChem (CID 87223971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).