2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid

C22H22ClN3O3 — CID 125418739

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

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 125418739) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid
• PubChem CID: 125418739
• Molecular Formula: C22H22ClN3O3
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.13
• IUPAC Name: 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H22ClN3O3/c23-17-7-5-14(6-8-17)22(29)26-10-9-15(12-21(27)28)16(13-26)11-20-24-18-3-1-2-4-19(18)25-20/h1-8,15-16H,9-13H2,(H,24,25)(H,27,28)/t15-,16-/m0/s1
• InChIKey: YDAHVOXFWZGNGK-HOTGVXAUSA-N
• XLogP: 4.01
• 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	411.89
LogP ≤ 5	4.01
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-chlorobenzoyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid (CID 125418739) is 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1Cc1nc2ccccc2[nH]1.

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

The InChIKey is YDAHVOXFWZGNGK-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-17-7-5-14(6-8-17)22(29)26-10-9-15(12-21(27)28)16(13-26)11-20-24-18-3-1-2-4-19(18)25-20/h1-8,15-16H,9-13H2,(H,24,25)(H,27,28)/t15-,16-/m0/s1.

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

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 411.89 g/mol, XLogP of 4.01, 5 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-chlorobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 125418739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).