(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate

C25H27F2N5O3 — CID 58378350

About (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 58378350) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate
• PubChem CID: 58378350
• Molecular Formula: C25H27F2N5O3
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.21
• IUPAC Name: (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate
• SMILES: Cc1nc(-n2cncn2)ccc1-c1cc(F)c(OCC2CCN(C(=O)OC3(C)CC3)CC2)c(F)c1
• InChI: InChI=1S/C25H27F2N5O3/c1-16-19(3-4-22(30-16)32-15-28-14-29-32)18-11-20(26)23(21(27)12-18)34-13-17-5-9-31(10-6-17)24(33)35-25(2)7-8-25/h3-4,11-12,14-15,17H,5-10,13H2,1-2H3
• InChIKey: JLTVSNIERMVZMN-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate (CID 58378350) is (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate is Cc1nc(-n2cncn2)ccc1-c1cc(F)c(OCC2CCN(C(=O)OC3(C)CC3)CC2)c(F)c1.

What is the InChIKey of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate?

The InChIKey is JLTVSNIERMVZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-16-19(3-4-22(30-16)32-15-28-14-29-32)18-11-20(26)23(21(27)12-18)34-13-17-5-9-31(10-6-17)24(33)35-25(2)7-8-25/h3-4,11-12,14-15,17H,5-10,13H2,1-2H3.

What are the key properties of (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate?

(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58378350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).