5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one

C34H36F3N5O3S — CID 3990477

About 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one

5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one (PubChem CID 3990477) has the molecular formula C34H36F3N5O3S and a molecular weight of 651.76 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
• PubChem CID: 3990477
• Molecular Formula: C34H36F3N5O3S
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.25
• IUPAC Name: 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
• SMILES: COc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)C(C)C2)cc1
• InChI: InChI=1S/C34H36F3N5O3S/c1-24-23-40(18-19-41(24)32(44)26-11-8-12-27(22-26)34(35,36)37)31(43)13-6-7-20-46-33-39-38-30(21-25-9-4-3-5-10-25)42(33)28-14-16-29(45-2)17-15-28/h3-5,8-12,14-17,22,24H,6-7,13,18-21,23H2,1-2H3
• InChIKey: RSAQTFUENOQBMR-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
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 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one (CID 3990477) is 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one is COc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)C(C)C2)cc1.

What is the InChIKey of 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one?

The InChIKey is RSAQTFUENOQBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O3S/c1-24-23-40(18-19-41(24)32(44)26-11-8-12-27(22-26)34(35,36)37)31(43)13-6-7-20-46-33-39-38-30(21-25-9-4-3-5-10-25)42(33)28-14-16-29(45-2)17-15-28/h3-5,8-12,14-17,22,24H,6-7,13,18-21,23H2,1-2H3.

What are the key properties of 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one?

5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one has a molecular weight of 651.76 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 3990477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).