2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid

C31H32ClFN4O4 — CID 167011429

About 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid

2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid (PubChem CID 167011429) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
• PubChem CID: 167011429
• Molecular Formula: C31H32ClFN4O4
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
• SMILES: O=C(O)Cc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C31H32ClFN4O4/c32-23-6-5-22(25(33)16-23)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-14-20(15-31(38)39)4-7-28(27)37(29)17-24-10-13-40-24/h1-7,14,16,21,24H,8-13,15,17-19H2,(H,38,39)/t24-/m0/s1
• InChIKey: DKTZPVSEFAJITQ-DEOSSOPVSA-N
• XLogP: 5.60
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid (CID 167011429) is 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid is O=C(O)Cc1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid?

The InChIKey is DKTZPVSEFAJITQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c32-23-6-5-22(25(33)16-23)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-14-20(15-31(38)39)4-7-28(27)37(29)17-24-10-13-40-24/h1-7,14,16,21,24H,8-13,15,17-19H2,(H,38,39)/t24-/m0/s1.

What are the key properties of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid?

2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid has a molecular weight of 579.07 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 167011429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).