N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide

C18H32F3N3O3 — CID 177097614

IUPACN-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide
SMILESCNC(C(=O)NC(CCC(C)=O)C(=O)NCCCCCC(C)C)C(F)(F)F
InChIInChI=1S/C18H32F3N3O3/c1-12(2)8-6-5-7-11-23-16(26)14(10-9-13(3)25)24-17(27)15(22-4)18(19,20)21/h12,14-15,22H,5-11H2,1-4H3,(H,23,26)(H,24,27)
InChIKeySUTWEMCRXFDXGU-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.32
Rot. Bonds13

About N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide

N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide (PubChem CID 177097614) has the molecular formula C18H32F3N3O3 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide.

Molecular Properties

Compound NameN-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide
PubChem CID177097614
Molecular FormulaC18H32F3N3O3
Molecular Weight395.47 g/mol
Exact Mass395.24
IUPAC NameN-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide
SMILESCNC(C(=O)NC(CCC(C)=O)C(=O)NCCCCCC(C)C)C(F)(F)F
InChIInChI=1S/C18H32F3N3O3/c1-12(2)8-6-5-7-11-23-16(26)14(10-9-13(3)25)24-17(27)15(22-4)18(19,20)21/h12,14-15,22H,5-11H2,1-4H3,(H,23,26)(H,24,27)
InChIKeySUTWEMCRXFDXGU-UHFFFAOYSA-N
XLogP2.32
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.32
H-Bond Donors ≤ 53
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 N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide?
The IUPAC name of N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide (CID 177097614) is N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide.
What is the SMILES notation for N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide?
The canonical SMILES for N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide is CNC(C(=O)NC(CCC(C)=O)C(=O)NCCCCCC(C)C)C(F)(F)F.
What is the InChIKey of N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide?
The InChIKey is SUTWEMCRXFDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N3O3/c1-12(2)8-6-5-7-11-23-16(26)14(10-9-13(3)25)24-17(27)15(22-4)18(19,20)21/h12,14-15,22H,5-11H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide?
N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide has a molecular weight of 395.47 g/mol, XLogP of 2.32, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylheptyl)-5-oxo-2-[[3,3,3-trifluoro-2-(methylamino)propanoyl]amino]hexanamide is sourced from PubChem (CID 177097614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).