7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol

C24H30F3N3O4 — CID 177204903

IUPAC7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol
SMILESCCCCCN(C)C(=O)C1Cc2c(nc(N)c3c2COC3)CO1.Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H25N3O3.C7H5F3O/c1-3-4-5-6-20(2)17(21)15-7-11-12-8-22-9-13(12)16(18)19-14(11)10-23-15;8-7(9,10)5-2-1-3-6(11)4-5/h15H,3-10H2,1-2H3,(H2,18,19);1-4,11H
InChIKeyJHJIMAQWZNADDM-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.19
Rot. Bonds5

About 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol

7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol (PubChem CID 177204903) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol
PubChem CID177204903
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Name7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol
SMILESCCCCCN(C)C(=O)C1Cc2c(nc(N)c3c2COC3)CO1.Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H25N3O3.C7H5F3O/c1-3-4-5-6-20(2)17(21)15-7-11-12-8-22-9-13(12)16(18)19-14(11)10-23-15;8-7(9,10)5-2-1-3-6(11)4-5/h15H,3-10H2,1-2H3,(H2,18,19);1-4,11H
InChIKeyJHJIMAQWZNADDM-UHFFFAOYSA-N
XLogP4.19
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol?
The IUPAC name of 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol (CID 177204903) is 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol.
What is the SMILES notation for 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol?
The canonical SMILES for 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol is CCCCCN(C)C(=O)C1Cc2c(nc(N)c3c2COC3)CO1.Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol?
The InChIKey is JHJIMAQWZNADDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.C7H5F3O/c1-3-4-5-6-20(2)17(21)15-7-11-12-8-22-9-13(12)16(18)19-14(11)10-23-15;8-7(9,10)5-2-1-3-6(11)4-5/h15H,3-10H2,1-2H3,(H2,18,19);1-4,11H.
What are the key properties of 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol?
7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol has a molecular weight of 481.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-methyl-N-pentyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-triene-12-carboxamide;3-(trifluoromethyl)phenol is sourced from PubChem (CID 177204903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).