5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide

C30H50F3N3O6 — CID 87931358

IUPAC5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCCCCNC(=O)C(CC(O)C(N)CC(CN(C(=O)C(F)(F)F)c1ccccc1OCCOCOC)C(C)C)C(C)C
InChIInChI=1S/C30H50F3N3O6/c1-7-8-13-35-28(38)23(21(4)5)17-26(37)24(34)16-22(20(2)3)18-36(29(39)30(31,32)33)25-11-9-10-12-27(25)42-15-14-41-19-40-6/h9-12,20-24,26,37H,7-8,13-19,34H2,1-6H3,(H,35,38)
InChIKeyOBTUYIJAEPPDTG-UHFFFAOYSA-N
MW605.74 g/mol
LogP4.51
Rot. Bonds20

About 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide

5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 87931358) has the molecular formula C30H50F3N3O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide
PubChem CID87931358
Molecular FormulaC30H50F3N3O6
Molecular Weight605.74 g/mol
Exact Mass605.37
IUPAC Name5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCCCCNC(=O)C(CC(O)C(N)CC(CN(C(=O)C(F)(F)F)c1ccccc1OCCOCOC)C(C)C)C(C)C
InChIInChI=1S/C30H50F3N3O6/c1-7-8-13-35-28(38)23(21(4)5)17-26(37)24(34)16-22(20(2)3)18-36(29(39)30(31,32)33)25-11-9-10-12-27(25)42-15-14-41-19-40-6/h9-12,20-24,26,37H,7-8,13-19,34H2,1-6H3,(H,35,38)
InChIKeyOBTUYIJAEPPDTG-UHFFFAOYSA-N
XLogP4.51
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide?
The IUPAC name of 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 87931358) is 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide.
What is the SMILES notation for 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide?
The canonical SMILES for 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide is CCCCNC(=O)C(CC(O)C(N)CC(CN(C(=O)C(F)(F)F)c1ccccc1OCCOCOC)C(C)C)C(C)C.
What is the InChIKey of 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide?
The InChIKey is OBTUYIJAEPPDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50F3N3O6/c1-7-8-13-35-28(38)23(21(4)5)17-26(37)24(34)16-22(20(2)3)18-36(29(39)30(31,32)33)25-11-9-10-12-27(25)42-15-14-41-19-40-6/h9-12,20-24,26,37H,7-8,13-19,34H2,1-6H3,(H,35,38).
What are the key properties of 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide?
5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 605.74 g/mol, XLogP of 4.51, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-butyl-4-hydroxy-7-[[2-[2-(methoxymethoxy)ethoxy]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 87931358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).