2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid

C21H26FN3O4 — CID 162799563

About 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid

2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 162799563) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid
• PubChem CID: 162799563
• Molecular Formula: C21H26FN3O4
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.19
• IUPAC Name: 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid
• SMILES: O=C(O)CC1CCN(C(=O)C2CCOCC2)CC1Cc1nc2ccc(F)cc2[nH]1
• InChI: InChI=1S/C21H26FN3O4/c22-16-1-2-17-18(11-16)24-19(23-17)9-15-12-25(6-3-14(15)10-20(26)27)21(28)13-4-7-29-8-5-13/h1-2,11,13-15H,3-10,12H2,(H,23,24)(H,26,27)
• InChIKey: OKNWNIUOZCAOEM-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.45
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid (CID 162799563) is 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)C2CCOCC2)CC1Cc1nc2ccc(F)cc2[nH]1.

What is the InChIKey of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid?

The InChIKey is OKNWNIUOZCAOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c22-16-1-2-17-18(11-16)24-19(23-17)9-15-12-25(6-3-14(15)10-20(26)27)21(28)13-4-7-29-8-5-13/h1-2,11,13-15H,3-10,12H2,(H,23,24)(H,26,27).

What are the key properties of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid?

2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 403.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162799563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).