N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide

C36H50F3N5O7 — CID 123629858

About N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 123629858) has the molecular formula C36H50F3N5O7 and a molecular weight of 721.82 g/mol. Its IUPAC name is N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 123629858
• Molecular Formula: C36H50F3N5O7
• Molecular Weight: 721.82 g/mol
• Exact Mass: 721.37
• IUPAC Name: N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: CCC1OC(=O)C(C)C(O)C(C)CC(C)CC(C)C(=O)C(C)C2N(CCCCn3cc(-c4cccc(NC(=O)C(F)(F)F)c4)nn3)C(=O)OC12C
• InChI: InChI=1S/C36H50F3N5O7/c1-8-28-35(7)31(23(5)29(45)21(3)16-20(2)17-22(4)30(46)24(6)32(47)50-28)44(34(49)51-35)15-10-9-14-43-19-27(41-42-43)25-12-11-13-26(18-25)40-33(48)36(37,38)39/h11-13,18-24,28,30-31,46H,8-10,14-17H2,1-7H3,(H,40,48)
• InChIKey: LPEHYIVVOKLKHB-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 152.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.82
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide (CID 123629858) is N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide is CCC1OC(=O)C(C)C(O)C(C)CC(C)CC(C)C(=O)C(C)C2N(CCCCn3cc(-c4cccc(NC(=O)C(F)(F)F)c4)nn3)C(=O)OC12C.

What is the InChIKey of N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is LPEHYIVVOKLKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F3N5O7/c1-8-28-35(7)31(23(5)29(45)21(3)16-20(2)17-22(4)30(46)24(6)32(47)50-28)44(34(49)51-35)15-10-9-14-43-19-27(41-42-43)25-12-11-13-26(18-25)40-33(48)36(37,38)39/h11-13,18-24,28,30-31,46H,8-10,14-17H2,1-7H3,(H,40,48).

What are the key properties of N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?

N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 721.82 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123629858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).