3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H27F3N4O2 — CID 118107237

IUPAC3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCCCCNC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)cc(OC)c2N2CCC1C2
InChIInChI=1S/C23H27F3N4O2/c1-3-4-5-10-27-22(31)30-17-9-11-29(14-17)20-19(32-2)13-18(28-21(20)30)15-7-6-8-16(12-15)23(24,25)26/h6-8,12-13,17H,3-5,9-11,14H2,1-2H3,(H,27,31)
InChIKeyRQAAFUZAJDVECL-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.07
Rot. Bonds6

About 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107237) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107237
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCCCCNC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)cc(OC)c2N2CCC1C2
InChIInChI=1S/C23H27F3N4O2/c1-3-4-5-10-27-22(31)30-17-9-11-29(14-17)20-19(32-2)13-18(28-21(20)30)15-7-6-8-16(12-15)23(24,25)26/h6-8,12-13,17H,3-5,9-11,14H2,1-2H3,(H,27,31)
InChIKeyRQAAFUZAJDVECL-UHFFFAOYSA-N
XLogP5.07
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107237) is 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CCCCCNC(=O)N1c2nc(-c3cccc(C(F)(F)F)c3)cc(OC)c2N2CCC1C2.
What is the InChIKey of 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is RQAAFUZAJDVECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-3-4-5-10-27-22(31)30-17-9-11-29(14-17)20-19(32-2)13-18(28-21(20)30)15-7-6-8-16(12-15)23(24,25)26/h6-8,12-13,17H,3-5,9-11,14H2,1-2H3,(H,27,31).
What are the key properties of 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-pentyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).