2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane

C25H47F4N3O2 — CID 156728244

IUPAC2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane
SMILESCC.CC(C)CC(C(N)=O)n1cc(CCCN(C)C)c(C(F)(F)F)cc1=O.CCCCC.CF
InChIInChI=1S/C17H26F3N3O2.C5H12.C2H6.CH3F/c1-11(2)8-14(16(21)25)23-10-12(6-5-7-22(3)4)13(9-15(23)24)17(18,19)20;1-3-5-4-2;2*1-2/h9-11,14H,5-8H2,1-4H3,(H2,21,25);3-5H2,1-2H3;1-2H3;1H3
InChIKeyHBJDKULAYXGNFI-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.24
Rot. Bonds10

About 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane

2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane (PubChem CID 156728244) has the molecular formula C25H47F4N3O2 and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane.

Molecular Properties

Compound Name2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane
PubChem CID156728244
Molecular FormulaC25H47F4N3O2
Molecular Weight497.66 g/mol
Exact Mass497.36
IUPAC Name2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane
SMILESCC.CC(C)CC(C(N)=O)n1cc(CCCN(C)C)c(C(F)(F)F)cc1=O.CCCCC.CF
InChIInChI=1S/C17H26F3N3O2.C5H12.C2H6.CH3F/c1-11(2)8-14(16(21)25)23-10-12(6-5-7-22(3)4)13(9-15(23)24)17(18,19)20;1-3-5-4-2;2*1-2/h9-11,14H,5-8H2,1-4H3,(H2,21,25);3-5H2,1-2H3;1-2H3;1H3
InChIKeyHBJDKULAYXGNFI-UHFFFAOYSA-N
XLogP6.24
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane?
The IUPAC name of 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane (CID 156728244) is 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane.
What is the SMILES notation for 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane?
The canonical SMILES for 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane is CC.CC(C)CC(C(N)=O)n1cc(CCCN(C)C)c(C(F)(F)F)cc1=O.CCCCC.CF.
What is the InChIKey of 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane?
The InChIKey is HBJDKULAYXGNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2.C5H12.C2H6.CH3F/c1-11(2)8-14(16(21)25)23-10-12(6-5-7-22(3)4)13(9-15(23)24)17(18,19)20;1-3-5-4-2;2*1-2/h9-11,14H,5-8H2,1-4H3,(H2,21,25);3-5H2,1-2H3;1-2H3;1H3.
What are the key properties of 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane?
2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane has a molecular weight of 497.66 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(dimethylamino)propyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethane;fluoromethane;pentane is sourced from PubChem (CID 156728244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).