(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone

C29H32F4N4O4 — CID 126762469

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone (PubChem CID 126762469) has the molecular formula C29H32F4N4O4 and a molecular weight of 576.59 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone
• PubChem CID: 126762469
• Molecular Formula: C29H32F4N4O4
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.24
• IUPAC Name: (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone
• SMILES: CCC(Oc1ccc(C(F)(F)F)cn1)C1CCC(C)C(COCOC)N1C(=O)c1cccc(F)c1-c1ncccn1
• InChI: InChI=1S/C29H32F4N4O4/c1-4-24(41-25-12-10-19(15-36-25)29(31,32)33)22-11-9-18(2)23(16-40-17-39-3)37(22)28(38)20-7-5-8-21(30)26(20)27-34-13-6-14-35-27/h5-8,10,12-15,18,22-24H,4,9,11,16-17H2,1-3H3
• InChIKey: UQZZSCZKYCBDKB-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 86.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone?

The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone (CID 126762469) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone.

What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone?

The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone is CCC(Oc1ccc(C(F)(F)F)cn1)C1CCC(C)C(COCOC)N1C(=O)c1cccc(F)c1-c1ncccn1.

What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone?

The InChIKey is UQZZSCZKYCBDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O4/c1-4-24(41-25-12-10-19(15-36-25)29(31,32)33)22-11-9-18(2)23(16-40-17-39-3)37(22)28(38)20-7-5-8-21(30)26(20)27-34-13-6-14-35-27/h5-8,10,12-15,18,22-24H,4,9,11,16-17H2,1-3H3.

What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone?

(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone has a molecular weight of 576.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[2-(methoxymethoxymethyl)-3-methyl-6-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]piperidin-1-yl]methanone is sourced from PubChem (CID 126762469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).