2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

C31H31ClF3N5O3 — CID 163836182

About 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 163836182) has the molecular formula C31H31ClF3N5O3 and a molecular weight of 614.07 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
• PubChem CID: 163836182
• Molecular Formula: C31H31ClF3N5O3
• Molecular Weight: 614.07 g/mol
• Exact Mass: 613.21
• IUPAC Name: 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
• SMILES: COCCc1cc(-c2n[nH]c(C(F)(F)F)n2)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2)O3)CC1
• InChI: InChI=1S/C31H31ClF3N5O3/c1-30(22-6-8-23(32)9-7-22)42-26-5-3-4-24(27(26)43-30)19-10-13-40(14-11-19)18-25-20(12-15-41-2)16-21(17-36-25)28-37-29(39-38-28)31(33,34)35/h3-9,16-17,19H,10-15,18H2,1-2H3,(H,37,38,39)
• InChIKey: OHXZBMSSBLJESY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.07
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?

The IUPAC name of 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 163836182) is 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

What is the SMILES notation for 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?

The canonical SMILES for 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is COCCc1cc(-c2n[nH]c(C(F)(F)F)n2)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2)O3)CC1.

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

The InChIKey is OHXZBMSSBLJESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N5O3/c1-30(22-6-8-23(32)9-7-22)42-26-5-3-4-24(27(26)43-30)19-10-13-40(14-11-19)18-25-20(12-15-41-2)16-21(17-36-25)28-37-29(39-38-28)31(33,34)35/h3-9,16-17,19H,10-15,18H2,1-2H3,(H,37,38,39).

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

2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 614.07 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 163836182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).