N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide

C14H23F3N2O3 — CID 59816554

IUPACN-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(=O)C(C)CCCCNC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-10(11(2)20)6-3-4-8-18-12(21)7-5-9-19-13(22)14(15,16)17/h10H,3-9H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyRTRPROLWXVLQNK-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.96
Rot. Bonds10

About N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide

N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 59816554) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound NameN-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID59816554
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC NameN-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(=O)C(C)CCCCNC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C14H23F3N2O3/c1-10(11(2)20)6-3-4-8-18-12(21)7-5-9-19-13(22)14(15,16)17/h10H,3-9H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyRTRPROLWXVLQNK-UHFFFAOYSA-N
XLogP1.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.96
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)-4-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 59816554) is N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(=O)C(C)CCCCNC(=O)CCCNC(=O)C(F)(F)F.
What is the InChIKey of N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is RTRPROLWXVLQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-10(11(2)20)6-3-4-8-18-12(21)7-5-9-19-13(22)14(15,16)17/h10H,3-9H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide?
N-(5-methyl-6-oxoheptyl)-4-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 324.34 g/mol, XLogP of 1.96, 10 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)-4-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 59816554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).