N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide

C16H27F3N2O3 — CID 58571250

IUPACN-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
SMILESCC(=O)C(C)CCCCNC(=O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-12(13(2)22)8-5-7-10-20-14(23)9-4-3-6-11-21-15(24)16(17,18)19/h12H,3-11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyWJLRSNNJVNNSAG-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.74
Rot. Bonds12

About N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide

N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide (PubChem CID 58571250) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide.

Molecular Properties

Compound NameN-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
PubChem CID58571250
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC NameN-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
SMILESCC(=O)C(C)CCCCNC(=O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-12(13(2)22)8-5-7-10-20-14(23)9-4-3-6-11-21-15(24)16(17,18)19/h12H,3-11H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyWJLRSNNJVNNSAG-UHFFFAOYSA-N
XLogP2.74
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The IUPAC name of N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide (CID 58571250) is N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide.
What is the SMILES notation for N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The canonical SMILES for N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide is CC(=O)C(C)CCCCNC(=O)CCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The InChIKey is WJLRSNNJVNNSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-12(13(2)22)8-5-7-10-20-14(23)9-4-3-6-11-21-15(24)16(17,18)19/h12H,3-11H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide has a molecular weight of 352.40 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-6-oxoheptyl)-6-[(2,2,2-trifluoroacetyl)amino]hexanamide is sourced from PubChem (CID 58571250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).