2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine

C27H26ClFN6O2 — CID 176739419

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine (PubChem CID 176739419) has the molecular formula C27H26ClFN6O2 and a molecular weight of 521.00 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine
• PubChem CID: 176739419
• Molecular Formula: C27H26ClFN6O2
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.18
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine
• SMILES: Cc1cc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)ncc1-c1nn[nH]n1
• InChI: InChI=1S/C27H26ClFN6O2/c1-16-12-19(30-14-21(16)26-31-33-34-32-26)15-35-10-8-17(9-11-35)20-4-3-5-24-25(20)37-27(2,36-24)22-7-6-18(28)13-23(22)29/h3-7,12-14,17H,8-11,15H2,1-2H3,(H,31,32,33,34)
• InChIKey: GXBHUFIWMTUGFQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	5.39
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)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine (CID 176739419) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine.

What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine is Cc1cc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)ncc1-c1nn[nH]n1.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine?

The InChIKey is GXBHUFIWMTUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2/c1-16-12-19(30-14-21(16)26-31-33-34-32-26)15-35-10-8-17(9-11-35)20-4-3-5-24-25(20)37-27(2,36-24)22-7-6-18(28)13-23(22)29/h3-7,12-14,17H,8-11,15H2,1-2H3,(H,31,32,33,34).

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine has a molecular weight of 521.00 g/mol, XLogP of 5.39, 5 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)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-4-methyl-5-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 176739419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).