3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide

C36H48F4N4O6 — CID 162437577

About 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide

3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide (PubChem CID 162437577) has the molecular formula C36H48F4N4O6 and a molecular weight of 708.79 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide
• PubChem CID: 162437577
• Molecular Formula: C36H48F4N4O6
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.35
• IUPAC Name: 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(F)cc1.COc1cc(C2CCN(CC(C)(C)O)CC2)nc(N(C)CC(CC=O)c2c(F)cc(OC)cc2F)c1.OCF
• InChI: InChI=1S/C27H37F2N3O4.C8H8FNO.CH3FO/c1-27(2,34)17-32-9-6-18(7-10-32)24-14-21(36-5)15-25(30-24)31(3)16-19(8-11-33)26-22(28)12-20(35-4)13-23(26)29;1-10-8(11)6-2-4-7(9)5-3-6;2-1-3/h11-15,18-19,34H,6-10,16-17H2,1-5H3;2-5H,1H3,(H,10,11);3H,1H2
• InChIKey: OUNXCPZIUUTJSM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 124.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide?

The IUPAC name of 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide (CID 162437577) is 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide.

What is the SMILES notation for 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide?

The canonical SMILES for 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide is CNC(=O)c1ccc(F)cc1.COc1cc(C2CCN(CC(C)(C)O)CC2)nc(N(C)CC(CC=O)c2c(F)cc(OC)cc2F)c1.OCF.

What is the InChIKey of 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide?

The InChIKey is OUNXCPZIUUTJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O4.C8H8FNO.CH3FO/c1-27(2,34)17-32-9-6-18(7-10-32)24-14-21(36-5)15-25(30-24)31(3)16-19(8-11-33)26-22(28)12-20(35-4)13-23(26)29;1-10-8(11)6-2-4-7(9)5-3-6;2-1-3/h11-15,18-19,34H,6-10,16-17H2,1-5H3;2-5H,1H3,(H,10,11);3H,1H2.

What are the key properties of 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide?

3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide has a molecular weight of 708.79 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-4-methoxyphenyl)-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-4-methoxy-2-pyridinyl]-methylamino]butanal;fluoromethanol;4-fluoro-N-methylbenzamide is sourced from PubChem (CID 162437577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).