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

C22H25ClFN3O2 — CID 146118487

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

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride (PubChem CID 146118487) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride
• PubChem CID: 146118487
• Molecular Formula: C22H25ClFN3O2
• Molecular Weight: 417.91 g/mol
• Exact Mass: 417.16
• IUPAC Name: 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)C[C@@H]1CCN(Cc2cccc(F)c2)C[C@@H]1Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H24FN3O2.ClH/c23-18-5-3-4-15(10-18)13-26-9-8-16(12-22(27)28)17(14-26)11-21-24-19-6-1-2-7-20(19)25-21;/h1-7,10,16-17H,8-9,11-14H2,(H,24,25)(H,27,28);1H/t16-,17-;/m0./s1
• InChIKey: IDISZRVJJMSXSR-QJHJCNPRSA-N
• XLogP: 4.28
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.91
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride (CID 146118487) is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride.

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

The canonical SMILES for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride is Cl.O=C(O)C[C@@H]1CCN(Cc2cccc(F)c2)C[C@@H]1Cc1nc2ccccc2[nH]1.

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

The InChIKey is IDISZRVJJMSXSR-QJHJCNPRSA-N. The full InChI is InChI=1S/C22H24FN3O2.ClH/c23-18-5-3-4-15(10-18)13-26-9-8-16(12-22(27)28)17(14-26)11-21-24-19-6-1-2-7-20(19)25-21;/h1-7,10,16-17H,8-9,11-14H2,(H,24,25)(H,27,28);1H/t16-,17-;/m0./s1.

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

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 417.91 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 146118487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).