4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

C20H25F4N5O4S — CID 69395867

About 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 69395867) has the molecular formula C20H25F4N5O4S and a molecular weight of 507.51 g/mol. Its IUPAC name is 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 69395867
• Molecular Formula: C20H25F4N5O4S
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.16
• IUPAC Name: 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)N3CCS(O)(O)C3)c2CCCCCF)cc1
• InChI: InChI=1S/C20H25F4N5O4S/c21-9-3-1-2-4-16-17(19(31)28-10-11-34(32,33)13-28)26-27-29(16)15-7-5-14(6-8-15)18(30)25-12-20(22,23)24/h5-8,32-33H,1-4,9-13H2,(H,25,30)
• InChIKey: YRBOBMOEVGDKJM-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 120.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 69395867) is 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)N3CCS(O)(O)C3)c2CCCCCF)cc1.

What is the InChIKey of 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is YRBOBMOEVGDKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N5O4S/c21-9-3-1-2-4-16-17(19(31)28-10-11-34(32,33)13-28)26-27-29(16)15-7-5-14(6-8-15)18(30)25-12-20(22,23)24/h5-8,32-33H,1-4,9-13H2,(H,25,30).

What are the key properties of 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?

4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 507.51 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)-5-(5-fluoropentyl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 69395867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).