2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C23H26FN3O3 — CID 125417680

About 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 125417680) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 125417680
• Molecular Formula: C23H26FN3O3
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.20
• IUPAC Name: 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: COc1cccc2[nH]c(C[C@H]3CN(Cc4cccc(F)c4)CC[C@H]3CC(=O)O)nc12
• InChI: InChI=1S/C23H26FN3O3/c1-30-20-7-3-6-19-23(20)26-21(25-19)11-17-14-27(9-8-16(17)12-22(28)29)13-15-4-2-5-18(24)10-15/h2-7,10,16-17H,8-9,11-14H2,1H3,(H,25,26)(H,28,29)/t16-,17-/m0/s1
• InChIKey: QQBBTDPAOXZWDO-IRXDYDNUSA-N
• XLogP: 3.87
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 125417680) is 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is COc1cccc2[nH]c(C[C@H]3CN(Cc4cccc(F)c4)CC[C@H]3CC(=O)O)nc12.

What is the InChIKey of 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

The InChIKey is QQBBTDPAOXZWDO-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-30-20-7-3-6-19-23(20)26-21(25-19)11-17-14-27(9-8-16(17)12-22(28)29)13-15-4-2-5-18(24)10-15/h2-7,10,16-17H,8-9,11-14H2,1H3,(H,25,26)(H,28,29)/t16-,17-/m0/s1.

What are the key properties of 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?

2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 411.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-[(3-fluorophenyl)methyl]-3-[(4-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 125417680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).