ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

C21H24F3NO2 — CID 69254238

IUPACethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESC=COC(=O)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(CC(F)(F)F)cc13
InChIInChI=1S/C21H24F3NO2/c1-2-27-19(26)25-10-9-20-8-4-3-5-16(20)18(25)12-15-7-6-14(11-17(15)20)13-21(22,23)24/h2,6-7,11,16,18H,1,3-5,8-10,12-13H2/t16-,18+,20+/m0/s1
InChIKeyQJAKWFLZXAEYTO-ILZDJORESA-N
MW379.42 g/mol
LogP5.13
Rot. Bonds2

About ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 69254238) has the molecular formula C21H24F3NO2 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

Compound Nameethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
PubChem CID69254238
Molecular FormulaC21H24F3NO2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Nameethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESC=COC(=O)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(CC(F)(F)F)cc13
InChIInChI=1S/C21H24F3NO2/c1-2-27-19(26)25-10-9-20-8-4-3-5-16(20)18(25)12-15-7-6-14(11-17(15)20)13-21(22,23)24/h2,6-7,11,16,18H,1,3-5,8-10,12-13H2/t16-,18+,20+/m0/s1
InChIKeyQJAKWFLZXAEYTO-ILZDJORESA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The IUPAC name of ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (CID 69254238) is ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.
What is the SMILES notation for ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The canonical SMILES for ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is C=COC(=O)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(CC(F)(F)F)cc13.
What is the InChIKey of ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The InChIKey is QJAKWFLZXAEYTO-ILZDJORESA-N. The full InChI is InChI=1S/C21H24F3NO2/c1-2-27-19(26)25-10-9-20-8-4-3-5-16(20)18(25)12-15-7-6-14(11-17(15)20)13-21(22,23)24/h2,6-7,11,16,18H,1,3-5,8-10,12-13H2/t16-,18+,20+/m0/s1.
What are the key properties of ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 69254238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).