[5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate

C33H37F4N7O3S — CID 165413271

About [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate

[5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate (PubChem CID 165413271) has the molecular formula C33H37F4N7O3S and a molecular weight of 687.76 g/mol. Its IUPAC name is [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate.

Molecular Properties

• Compound Name: [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate
• PubChem CID: 165413271
• Molecular Formula: C33H37F4N7O3S
• Molecular Weight: 687.76 g/mol
• Exact Mass: 687.26
• IUPAC Name: [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate
• SMILES: C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(COC(=O)NCCCCCCN)nc1
• InChI: InChI=1S/C33H37F4N7O3S/c1-22(41-30(45)27-8-4-5-9-28(27)33(35,36)37)29-42-43-31(48-21-23-10-13-25(34)14-11-23)44(29)19-24-12-15-26(40-18-24)20-47-32(46)39-17-7-3-2-6-16-38/h4-5,8-15,18,22H,2-3,6-7,16-17,19-21,38H2,1H3,(H,39,46)(H,41,45)/t22-/m0/s1
• InChIKey: YBXTWDUKRFPHEP-QFIPXVFZSA-N
• XLogP: 6.41
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate?

The IUPAC name of [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate (CID 165413271) is [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate.

What is the SMILES notation for [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate?

The canonical SMILES for [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate is C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1Cc1ccc(COC(=O)NCCCCCCN)nc1.

What is the InChIKey of [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate?

The InChIKey is YBXTWDUKRFPHEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H37F4N7O3S/c1-22(41-30(45)27-8-4-5-9-28(27)33(35,36)37)29-42-43-31(48-21-23-10-13-25(34)14-11-23)44(29)19-24-12-15-26(40-18-24)20-47-32(46)39-17-7-3-2-6-16-38/h4-5,8-15,18,22H,2-3,6-7,16-17,19-21,38H2,1H3,(H,39,46)(H,41,45)/t22-/m0/s1.

What are the key properties of [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate?

[5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate has a molecular weight of 687.76 g/mol, XLogP of 6.41, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-4-yl]methyl]-2-pyridinyl]methyl N-(6-aminohexyl)carbamate is sourced from PubChem (CID 165413271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).