N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide

C28H29F5N6O2 — CID 144611039

About N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide

N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide (PubChem CID 144611039) has the molecular formula C28H29F5N6O2 and a molecular weight of 576.57 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide
• PubChem CID: 144611039
• Molecular Formula: C28H29F5N6O2
• Molecular Weight: 576.57 g/mol
• Exact Mass: 576.23
• IUPAC Name: N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide
• SMILES: C/N=C(/Nc1c(F)cccc1F)N1CCC(c2nc(C)ncc2C2(COc3cccc(C(F)(F)F)n3)CCO2)CC1
• InChI: InChI=1S/C28H29F5N6O2/c1-17-35-15-19(27(11-14-41-27)16-40-23-8-4-7-22(37-23)28(31,32)33)24(36-17)18-9-12-39(13-10-18)26(34-2)38-25-20(29)5-3-6-21(25)30/h3-8,15,18H,9-14,16H2,1-2H3,(H,34,38)
• InChIKey: XIQGOZOANSRXJP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 84.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide?

The IUPAC name of N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide (CID 144611039) is N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide?

The canonical SMILES for N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide is C/N=C(/Nc1c(F)cccc1F)N1CCC(c2nc(C)ncc2C2(COc3cccc(C(F)(F)F)n3)CCO2)CC1.

What is the InChIKey of N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide?

The InChIKey is XIQGOZOANSRXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N6O2/c1-17-35-15-19(27(11-14-41-27)16-40-23-8-4-7-22(37-23)28(31,32)33)24(36-17)18-9-12-39(13-10-18)26(34-2)38-25-20(29)5-3-6-21(25)30/h3-8,15,18H,9-14,16H2,1-2H3,(H,34,38).

What are the key properties of N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide?

N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide has a molecular weight of 576.57 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-N'-methyl-4-[2-methyl-5-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]oxetan-2-yl]pyrimidin-4-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 144611039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).