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

C23H25ClF3N3O2 — CID 146118493

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

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride (PubChem CID 146118493) has the molecular formula C23H25ClF3N3O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
• PubChem CID: 146118493
• Molecular Formula: C23H25ClF3N3O2
• Molecular Weight: 467.92 g/mol
• Exact Mass: 467.16
• IUPAC Name: 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)C[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C23H24F3N3O2.ClH/c24-23(25,26)18-7-5-15(6-8-18)13-29-10-9-16(12-22(30)31)17(14-29)11-21-27-19-3-1-2-4-20(19)28-21;/h1-8,16-17H,9-14H2,(H,27,28)(H,30,31);1H/t16-,17-;/m0./s1
• InChIKey: UCGWISNUBFEWKC-QJHJCNPRSA-N
• XLogP: 5.16
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.92
LogP ≤ 5	5.16
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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride (CID 146118493) is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride.

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

The canonical SMILES for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride is Cl.O=C(O)C[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1nc2ccccc2[nH]1.

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

The InChIKey is UCGWISNUBFEWKC-QJHJCNPRSA-N. The full InChI is InChI=1S/C23H24F3N3O2.ClH/c24-23(25,26)18-7-5-15(6-8-18)13-29-10-9-16(12-22(30)31)17(14-29)11-21-27-19-3-1-2-4-20(19)28-21;/h1-8,16-17H,9-14H2,(H,27,28)(H,30,31);1H/t16-,17-;/m0./s1.

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

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 467.92 g/mol, XLogP of 5.16, 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-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 146118493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).