N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

C29H39F2N7O3 — CID 142753156

About N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753156) has the molecular formula C29H39F2N7O3 and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• PubChem CID: 142753156
• Molecular Formula: C29H39F2N7O3
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.31
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• SMILES: CC(C)Cc1nc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)NCCN(C)C)c(F)c4)CC3)nc2)no1
• InChI: InChI=1S/C29H39F2N7O3/c1-19(2)14-25-35-27(36-41-25)21-17-33-29(34-18-21)38-10-7-20(8-11-38)6-5-13-40-22-15-23(30)26(24(31)16-22)28(39)32-9-12-37(3)4/h15-20H,5-14H2,1-4H3,(H,32,39)
• InChIKey: PFLIQVLYSFYPLA-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 109.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753156) is N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is CC(C)Cc1nc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)NCCN(C)C)c(F)c4)CC3)nc2)no1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The InChIKey is PFLIQVLYSFYPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N7O3/c1-19(2)14-25-35-27(36-41-25)21-17-33-29(34-18-21)38-10-7-20(8-11-38)6-5-13-40-22-15-23(30)26(24(31)16-22)28(39)32-9-12-37(3)4/h15-20H,5-14H2,1-4H3,(H,32,39).

What are the key properties of N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 571.67 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2,6-difluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142753156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).