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

C27H23ClF4N6O2 — CID 176739427

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

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine (PubChem CID 176739427) has the molecular formula C27H23ClF4N6O2 and a molecular weight of 574.97 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine
• PubChem CID: 176739427
• Molecular Formula: C27H23ClF4N6O2
• Molecular Weight: 574.97 g/mol
• Exact Mass: 574.15
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(-c5nn[nH]n5)cc4C(F)(F)F)CC3)c2O1
• InChI: InChI=1S/C27H23ClF4N6O2/c1-26(19-6-5-17(28)12-21(19)29)39-23-4-2-3-18(24(23)40-26)15-7-9-38(10-8-15)14-22-20(27(30,31)32)11-16(13-33-22)25-34-36-37-35-25/h2-6,11-13,15H,7-10,14H2,1H3,(H,34,35,36,37)
• InChIKey: KXJHHBIAYKHBSU-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.97
LogP ≤ 5	6.10
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]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine (CID 176739427) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)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]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(-c5nn[nH]n5)cc4C(F)(F)F)CC3)c2O1.

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

The InChIKey is KXJHHBIAYKHBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N6O2/c1-26(19-6-5-17(28)12-21(19)29)39-23-4-2-3-18(24(23)40-26)15-7-9-38(10-8-15)14-22-20(27(30,31)32)11-16(13-33-22)25-34-36-37-35-25/h2-6,11-13,15H,7-10,14H2,1H3,(H,34,35,36,37).

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

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine has a molecular weight of 574.97 g/mol, XLogP of 6.10, 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]-5-(2H-tetrazol-5-yl)-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 176739427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).