2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H33ClFN3O5 — CID 170090906

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170090906) has the molecular formula C32H33ClFN3O5 and a molecular weight of 594.08 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170090906
• Molecular Formula: C32H33ClFN3O5
• Molecular Weight: 594.08 g/mol
• Exact Mass: 593.21
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cccc(C2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)c1OCc1ccc(Cl)cc1F
• InChI: InChI=1S/C32H33ClFN3O5/c1-40-29-4-2-3-25(31(29)42-19-22-5-7-23(33)16-26(22)34)20-9-12-36(13-10-20)18-30-35-27-8-6-21(32(38)39)15-28(27)37(30)17-24-11-14-41-24/h2-8,15-16,20,24H,9-14,17-19H2,1H3,(H,38,39)/t24-/m0/s1
• InChIKey: HDUFAQKVOSIMHG-DEOSSOPVSA-N
• XLogP: 6.28
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.08
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170090906) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cccc(C2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)c1OCc1ccc(Cl)cc1F.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is HDUFAQKVOSIMHG-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H33ClFN3O5/c1-40-29-4-2-3-25(31(29)42-19-22-5-7-23(33)16-26(22)34)20-9-12-36(13-10-20)18-30-35-27-8-6-21(32(38)39)15-28(27)37(30)17-24-11-14-41-24/h2-8,15-16,20,24H,9-14,17-19H2,1H3,(H,38,39)/t24-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 594.08 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170090906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).