7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C22H25F3N2O2 — CID 110201067

IUPAC7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H25F3N2O2/c1-27-11-4-2-3-8-20(28)18-13-16(9-10-19(18)27)21(29)26-14-15-6-5-7-17(12-15)22(23,24)25/h5-7,9-10,12-13,20,28H,2-4,8,11,14H2,1H3,(H,26,29)
InChIKeyRUPCHXVBZVGECQ-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.68
Rot. Bonds3

About 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201067) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound Name7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201067
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H25F3N2O2/c1-27-11-4-2-3-8-20(28)18-13-16(9-10-19(18)27)21(29)26-14-15-6-5-7-17(12-15)22(23,24)25/h5-7,9-10,12-13,20,28H,2-4,8,11,14H2,1H3,(H,26,29)
InChIKeyRUPCHXVBZVGECQ-UHFFFAOYSA-N
XLogP4.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201067) is 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CN1CCCCCC(O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is RUPCHXVBZVGECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-27-11-4-2-3-8-20(28)18-13-16(9-10-19(18)27)21(29)26-14-15-6-5-7-17(12-15)22(23,24)25/h5-7,9-10,12-13,20,28H,2-4,8,11,14H2,1H3,(H,26,29).
What are the key properties of 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).