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

C36H50F3N5O6 — CID 123137144

IUPACN-[3-[1-[4-(2-ethyl-1,5,7,9,11,13-hexamethyl-6,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCC1OCC(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
InChIInChI=1S/C36H50F3N5O6/c1-8-29-35(7)32(25(6)31(46)23(4)17-21(2)16-22(3)30(45)24(5)20-49-29)44(34(48)50-35)15-10-9-14-43-19-28(41-42-43)26-12-11-13-27(18-26)40-33(47)36(37,38)39/h11-13,18-19,21-25,29,32H,8-10,14-17,20H2,1-7H3,(H,40,47)
InChIKeyNDNSAJHISRPBEP-UHFFFAOYSA-N
MW705.82 g/mol
LogP6.71
Rot. Bonds8

About N-[3-[1-[4-(2-ethyl-1,5,7,9,11,13-hexamethyl-6,12,16-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-1,5,7,9,11,13-hexamethyl-6,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 123137144) has the molecular formula C36H50F3N5O6 and a molecular weight of 705.82 g/mol. Its IUPAC name is N-[3-[1-[4-(2-ethyl-1,5,7,9,11,13-hexamethyl-6,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-[4-(2-ethyl-1,5,7,9,11,13-hexamethyl-6,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID123137144
Molecular FormulaC36H50F3N5O6
Molecular Weight705.82 g/mol
Exact Mass705.37
IUPAC NameN-[3-[1-[4-(2-ethyl-1,5,7,9,11,13-hexamethyl-6,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCC1OCC(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
InChIInChI=1S/C36H50F3N5O6/c1-8-29-35(7)32(25(6)31(46)23(4)17-21(2)16-22(3)30(45)24(5)20-49-29)44(34(48)50-35)15-10-9-14-43-19-28(41-42-43)26-12-11-13-27(18-26)40-33(47)36(37,38)39/h11-13,18-19,21-25,29,32H,8-10,14-17,20H2,1-7H3,(H,40,47)
InChIKeyNDNSAJHISRPBEP-UHFFFAOYSA-N
XLogP6.71
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(2-ethyl-1,5,7,9,11,13-hexamethyl-6,12,16-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-1,5,7,9,11,13-hexamethyl-6,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide (CID 123137144) is N-[3-[1-[4-(2-ethyl-1,5,7,9,11,13-hexamethyl-6,12,16-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-1,5,7,9,11,13-hexamethyl-6,12,16-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-1,5,7,9,11,13-hexamethyl-6,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide is CCC1OCC(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-1,5,7,9,11,13-hexamethyl-6,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl)butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is NDNSAJHISRPBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F3N5O6/c1-8-29-35(7)32(25(6)31(46)23(4)17-21(2)16-22(3)30(45)24(5)20-49-29)44(34(48)50-35)15-10-9-14-43-19-28(41-42-43)26-12-11-13-27(18-26)40-33(47)36(37,38)39/h11-13,18-19,21-25,29,32H,8-10,14-17,20H2,1-7H3,(H,40,47).
What are the key properties of N-[3-[1-[4-(2-ethyl-1,5,7,9,11,13-hexamethyl-6,12,16-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-1,5,7,9,11,13-hexamethyl-6,12,16-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 705.82 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(2-ethyl-1,5,7,9,11,13-hexamethyl-6,12,16-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 123137144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).