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

C22H28FN3O3 — CID 162799336

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

2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 162799336) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 162799336
• Molecular Formula: C22H28FN3O3
• Molecular Weight: 401.48 g/mol
• Exact Mass: 401.21
• IUPAC Name: 2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: O=C(O)CC1CCN(C(=O)C2CCCCC2)CC1Cc1nc2ccc(F)cc2[nH]1
• InChI: InChI=1S/C22H28FN3O3/c23-17-6-7-18-19(12-17)25-20(24-18)10-16-13-26(9-8-15(16)11-21(27)28)22(29)14-4-2-1-3-5-14/h6-7,12,14-16H,1-5,8-11,13H2,(H,24,25)(H,27,28)
• InChIKey: JYZAMTAOORLKMR-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 162799336) is 2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)C2CCCCC2)CC1Cc1nc2ccc(F)cc2[nH]1.

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

The InChIKey is JYZAMTAOORLKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c23-17-6-7-18-19(12-17)25-20(24-18)10-16-13-26(9-8-15(16)11-21(27)28)22(29)14-4-2-1-3-5-14/h6-7,12,14-16H,1-5,8-11,13H2,(H,24,25)(H,27,28).

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

2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 401.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclohexanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162799336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).