3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C31H28ClF4N7O3 — CID 174217503

About 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 174217503) has the molecular formula C31H28ClF4N7O3 and a molecular weight of 658.06 g/mol. Its IUPAC name is 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• PubChem CID: 174217503
• Molecular Formula: C31H28ClF4N7O3
• Molecular Weight: 658.06 g/mol
• Exact Mass: 657.19
• IUPAC Name: 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• SMILES: Fc1cc2c(cc1-c1noc(C(F)(F)F)n1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC1)n2CC1CCO1
• InChI: InChI=1S/C31H28ClF4N7O3/c32-19-3-1-18(2-4-19)13-26-37-9-5-28(39-26)45-20-6-10-42(11-7-20)17-27-38-24-14-22(29-40-30(46-41-29)31(34,35)36)23(33)15-25(24)43(27)16-21-8-12-44-21/h1-5,9,14-15,20-21H,6-8,10-13,16-17H2
• InChIKey: LMOHUWLHJHUFJS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 104.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.06
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The IUPAC name of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 174217503) is 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Fc1cc2c(cc1-c1noc(C(F)(F)F)n1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC1)n2CC1CCO1.

What is the InChIKey of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

The InChIKey is LMOHUWLHJHUFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF4N7O3/c32-19-3-1-18(2-4-19)13-26-37-9-5-28(39-26)45-20-6-10-42(11-7-20)17-27-38-24-14-22(29-40-30(46-41-29)31(34,35)36)23(33)15-25(24)43(27)16-21-8-12-44-21/h1-5,9,14-15,20-21H,6-8,10-13,16-17H2.

What are the key properties of 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?

3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 658.06 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-6-fluoro-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 174217503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).