4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C25H22ClF5N6O2 — CID 118378207

About 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118378207) has the molecular formula C25H22ClF5N6O2 and a molecular weight of 568.93 g/mol. Its IUPAC name is 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
• PubChem CID: 118378207
• Molecular Formula: C25H22ClF5N6O2
• Molecular Weight: 568.93 g/mol
• Exact Mass: 568.14
• IUPAC Name: 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
• SMILES: C/C(=N/Oc1cc(Cl)nc(C(F)(F)F)c1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
• InChI: InChI=1S/C25H22ClF5N6O2/c1-13(36-39-16-10-20(25(29,30)31)34-21(26)11-16)17-12-32-14(2)33-22(17)15-6-8-37(9-7-15)24(38)35-23-18(27)4-3-5-19(23)28/h3-5,10-12,15H,6-9H2,1-2H3,(H,35,38)/b36-13-
• InChIKey: JMYVJUHLXHHPKO-FPWVPGCSSA-N
• XLogP: 6.34
• TPSA: 92.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.93
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378207) is 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is C/C(=N/Oc1cc(Cl)nc(C(F)(F)F)c1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.

What is the InChIKey of 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?

The InChIKey is JMYVJUHLXHHPKO-FPWVPGCSSA-N. The full InChI is InChI=1S/C25H22ClF5N6O2/c1-13(36-39-16-10-20(25(29,30)31)34-21(26)11-16)17-12-32-14(2)33-22(17)15-6-8-37(9-7-15)24(38)35-23-18(27)4-3-5-19(23)28/h3-5,10-12,15H,6-9H2,1-2H3,(H,35,38)/b36-13-.

What are the key properties of 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?

4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 568.93 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]oxy]-C-methylcarbonimidoyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118378207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).