2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

C34H33ClF2N6O3 — CID 175941439

About 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (PubChem CID 175941439) has the molecular formula C34H33ClF2N6O3 and a molecular weight of 647.13 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
• PubChem CID: 175941439
• Molecular Formula: C34H33ClF2N6O3
• Molecular Weight: 647.13 g/mol
• Exact Mass: 646.23
• IUPAC Name: 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
• SMILES: Cc1nc(-c2cc(F)c3c(c2)nc(CN2CCC(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)n[nH]1
• InChI: InChI=1S/C34H33ClF2N6O3/c1-19-38-33(41-40-19)21-14-27(37)31-28(15-21)39-30(43(31)17-23-10-13-44-23)18-42-11-8-20(9-12-42)24-4-3-5-29-32(24)46-34(2,45-29)25-7-6-22(35)16-26(25)36/h3-7,14-16,20,23H,8-13,17-18H2,1-2H3,(H,38,40,41)/t23-,34-/m0/s1
• InChIKey: PMCLELVLIHCOCD-HUBRWUETSA-N
• XLogP: 6.87
• TPSA: 90.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.13
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

The IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (CID 175941439) is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

What is the SMILES notation for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

The canonical SMILES for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is Cc1nc(-c2cc(F)c3c(c2)nc(CN2CCC(c4cccc5c4O[C@@](C)(c4ccc(Cl)cc4F)O5)CC2)n3C[C@@H]2CCO2)n[nH]1.

What is the InChIKey of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

The InChIKey is PMCLELVLIHCOCD-HUBRWUETSA-N. The full InChI is InChI=1S/C34H33ClF2N6O3/c1-19-38-33(41-40-19)21-14-27(37)31-28(15-21)39-30(43(31)17-23-10-13-44-23)18-42-11-8-20(9-12-42)24-4-3-5-29-32(24)46-34(2,45-29)25-7-6-22(35)16-26(25)36/h3-7,14-16,20,23H,8-13,17-18H2,1-2H3,(H,38,40,41)/t23-,34-/m0/s1.

What are the key properties of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole has a molecular weight of 647.13 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 175941439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).