N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C34H37FN4O2S — CID 129375909

About N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 129375909) has the molecular formula C34H37FN4O2S and a molecular weight of 584.76 g/mol. Its IUPAC name is N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 129375909
• Molecular Formula: C34H37FN4O2S
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.26
• IUPAC Name: N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C34H37FN4O2S/c1-24(29-19-27-16-17-28(29)18-27)39-32(22-41-31-15-9-8-14-30(31)35)36-37-34(39)42-23-33(40)38(20-25-10-4-2-5-11-25)21-26-12-6-3-7-13-26/h2-15,24,27-29H,16-23H2,1H3/t24-,27-,28-,29+/m0/s1
• InChIKey: UQHJBWDPRIIFCI-HSNHEXMOSA-N
• XLogP: 7.31
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 129375909) is N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UQHJBWDPRIIFCI-HSNHEXMOSA-N. The full InChI is InChI=1S/C34H37FN4O2S/c1-24(29-19-27-16-17-28(29)18-27)39-32(22-41-31-15-9-8-14-30(31)35)36-37-34(39)42-23-33(40)38(20-25-10-4-2-5-11-25)21-26-12-6-3-7-13-26/h2-15,24,27-29H,16-23H2,1H3/t24-,27-,28-,29+/m0/s1.

What are the key properties of N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 584.76 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 129375909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).