2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane

C26H36FN3O2 — CID 144960838

IUPAC2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane
SMILESCCC.Cc1ccc(NC2(C)CCN(C(=O)CNC(=O)c3cccc(C)c3F)CC2)cc1
InChIInChI=1S/C23H28FN3O2.C3H8/c1-16-7-9-18(10-8-16)26-23(3)11-13-27(14-12-23)20(28)15-25-22(29)19-6-4-5-17(2)21(19)24;1-3-2/h4-10,26H,11-15H2,1-3H3,(H,25,29);3H2,1-2H3
InChIKeyPHZZGEGRABMIRE-UHFFFAOYSA-N
MW441.59 g/mol
LogP5.08
Rot. Bonds5

About 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane

2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane (PubChem CID 144960838) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane.

Molecular Properties

Compound Name2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane
PubChem CID144960838
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC Name2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane
SMILESCCC.Cc1ccc(NC2(C)CCN(C(=O)CNC(=O)c3cccc(C)c3F)CC2)cc1
InChIInChI=1S/C23H28FN3O2.C3H8/c1-16-7-9-18(10-8-16)26-23(3)11-13-27(14-12-23)20(28)15-25-22(29)19-6-4-5-17(2)21(19)24;1-3-2/h4-10,26H,11-15H2,1-3H3,(H,25,29);3H2,1-2H3
InChIKeyPHZZGEGRABMIRE-UHFFFAOYSA-N
XLogP5.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane?
The IUPAC name of 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane (CID 144960838) is 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane.
What is the SMILES notation for 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane?
The canonical SMILES for 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane is CCC.Cc1ccc(NC2(C)CCN(C(=O)CNC(=O)c3cccc(C)c3F)CC2)cc1.
What is the InChIKey of 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane?
The InChIKey is PHZZGEGRABMIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2.C3H8/c1-16-7-9-18(10-8-16)26-23(3)11-13-27(14-12-23)20(28)15-25-22(29)19-6-4-5-17(2)21(19)24;1-3-2/h4-10,26H,11-15H2,1-3H3,(H,25,29);3H2,1-2H3.
What are the key properties of 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane?
2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane has a molecular weight of 441.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N-[2-[4-methyl-4-(4-methylanilino)piperidin-1-yl]-2-oxoethyl]benzamide;propane is sourced from PubChem (CID 144960838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).