3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid

C24H26F4N4O4 — CID 53300658

About 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid

3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 53300658) has the molecular formula C24H26F4N4O4 and a molecular weight of 510.49 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53300658
• Molecular Formula: C24H26F4N4O4
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.19
• IUPAC Name: 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25FN4O2.C2HF3O2/c1-15-6-7-16(14-18(15)23)21(28)24-10-13-26-11-8-17(9-12-26)27-20-5-3-2-4-19(20)25-22(27)29;3-2(4,5)1(6)7/h2-7,14,17H,8-13H2,1H3,(H,24,28)(H,25,29);(H,6,7)
• InChIKey: WTBQFTSGWKETSJ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 107.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid (CID 53300658) is 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is WTBQFTSGWKETSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2.C2HF3O2/c1-15-6-7-16(14-18(15)23)21(28)24-10-13-26-11-8-17(9-12-26)27-20-5-3-2-4-19(20)25-22(27)29;3-2(4,5)1(6)7/h2-7,14,17H,8-13H2,1H3,(H,24,28)(H,25,29);(H,6,7).

What are the key properties of 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?

3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.49 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).