N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide

C27H23F5N4O2S — CID 121237838

About N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide

N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 121237838) has the molecular formula C27H23F5N4O2S and a molecular weight of 562.56 g/mol. Its IUPAC name is N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 121237838
• Molecular Formula: C27H23F5N4O2S
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.15
• IUPAC Name: N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide
• SMILES: CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37)
• InChIKey: SZVUNXFRJYHQBI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide (CID 121237838) is N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide is CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F)cc2)n1Cc1ccc(F)cc1.

What is the InChIKey of N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is SZVUNXFRJYHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O2S/c1-17(33-25(37)22-4-2-3-5-23(22)27(30,31)32)24-34-35-26(36(24)16-18-6-8-19(28)9-7-18)39-15-14-38-21-12-10-20(29)11-13-21/h2-13,17H,14-16H2,1H3,(H,33,37).

What are the key properties of N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide?

N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 562.56 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 121237838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).