4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide

C21H27F4N5O5S — CID 69393217

About 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide

4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 69393217) has the molecular formula C21H27F4N5O5S and a molecular weight of 537.54 g/mol. Its IUPAC name is 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 69393217
• Molecular Formula: C21H27F4N5O5S
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.17
• IUPAC Name: 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)N3CCS(O)(O)C3)nn2)c(OCCCCCCF)c1
• InChI: InChI=1S/C21H27F4N5O5S/c22-7-3-1-2-4-9-35-18-11-15(19(31)26-13-21(23,24)25)5-6-17(18)30-12-16(27-28-30)20(32)29-8-10-36(33,34)14-29/h5-6,11-12,33-34H,1-4,7-10,13-14H2,(H,26,31)
• InChIKey: KBPDMESIHMNMDO-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide (CID 69393217) is 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)N3CCS(O)(O)C3)nn2)c(OCCCCCCF)c1.

What is the InChIKey of 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is KBPDMESIHMNMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N5O5S/c22-7-3-1-2-4-9-35-18-11-15(19(31)26-13-21(23,24)25)5-6-17(18)30-12-16(27-28-30)20(32)29-8-10-36(33,34)14-29/h5-6,11-12,33-34H,1-4,7-10,13-14H2,(H,26,31).

What are the key properties of 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide?

4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 537.54 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 69393217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).