tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate

C29H37F3N4O5 — CID 42882274

About tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate

tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate (PubChem CID 42882274) has the molecular formula C29H37F3N4O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate
• PubChem CID: 42882274
• Molecular Formula: C29H37F3N4O5
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.27
• IUPAC Name: tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCNC(=O)c1coc(CN(Cc2ccc(C(F)(F)F)cc2)Cc2ccco2)n1
• InChI: InChI=1S/C29H37F3N4O5/c1-28(2,3)41-27(38)34-15-7-5-4-6-14-33-26(37)24-20-40-25(35-24)19-36(18-23-9-8-16-39-23)17-21-10-12-22(13-11-21)29(30,31)32/h8-13,16,20H,4-7,14-15,17-19H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: SBKTYEXILKTBKQ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
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 tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate (CID 42882274) is tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=O)c1coc(CN(Cc2ccc(C(F)(F)F)cc2)Cc2ccco2)n1.

What is the InChIKey of tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate?

The InChIKey is SBKTYEXILKTBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O5/c1-28(2,3)41-27(38)34-15-7-5-4-6-14-33-26(37)24-20-40-25(35-24)19-36(18-23-9-8-16-39-23)17-21-10-12-22(13-11-21)29(30,31)32/h8-13,16,20H,4-7,14-15,17-19H2,1-3H3,(H,33,37)(H,34,38).

What are the key properties of tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate?

tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate has a molecular weight of 578.63 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[2-[[furan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 42882274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).