(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone

C33H38F4N4O2 — CID 59034580

About (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 59034580) has the molecular formula C33H38F4N4O2 and a molecular weight of 598.69 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
• PubChem CID: 59034580
• Molecular Formula: C33H38F4N4O2
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.29
• IUPAC Name: (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(C(Cc3cccc(F)c3)c3ccc(OC(F)(F)F)cc3)CC2)CC1
• InChI: InChI=1S/C33H38F4N4O2/c1-22-30(23(2)39-21-38-22)31(42)40-17-13-32(3,14-18-40)41-15-11-26(12-16-41)29(20-24-5-4-6-27(34)19-24)25-7-9-28(10-8-25)43-33(35,36)37/h4-10,19,21,26,29H,11-18,20H2,1-3H3
• InChIKey: VJYMXRWRXBYOKL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?

The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 59034580) is (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone.

What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?

The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(C(Cc3cccc(F)c3)c3ccc(OC(F)(F)F)cc3)CC2)CC1.

What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?

The InChIKey is VJYMXRWRXBYOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N4O2/c1-22-30(23(2)39-21-38-22)31(42)40-17-13-32(3,14-18-40)41-15-11-26(12-16-41)29(20-24-5-4-6-27(34)19-24)25-7-9-28(10-8-25)43-33(35,36)37/h4-10,19,21,26,29H,11-18,20H2,1-3H3.

What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?

(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 598.69 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 59034580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).