N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide

C26H48F2N4O5 — CID 164773818

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide (PubChem CID 164773818) has the molecular formula C26H48F2N4O5 and a molecular weight of 534.69 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide
• PubChem CID: 164773818
• Molecular Formula: C26H48F2N4O5
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.36
• IUPAC Name: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide
• SMILES: CCC1CNC(N2CCC(CCCOC3CC(F)C(CC(=O)NC(CO)(CO)CO)C(F)C3)CC2)NC1
• InChI: InChI=1S/C26H48F2N4O5/c1-2-18-13-29-25(30-14-18)32-7-5-19(6-8-32)4-3-9-37-20-10-22(27)21(23(28)11-20)12-24(36)31-26(15-33,16-34)17-35/h18-23,25,29-30,33-35H,2-17H2,1H3,(H,31,36)
• InChIKey: UHBUYODLLJNZFU-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 126.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide?

The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide (CID 164773818) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide.

What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide?

The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide is CCC1CNC(N2CCC(CCCOC3CC(F)C(CC(=O)NC(CO)(CO)CO)C(F)C3)CC2)NC1.

What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide?

The InChIKey is UHBUYODLLJNZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48F2N4O5/c1-2-18-13-29-25(30-14-18)32-7-5-19(6-8-32)4-3-9-37-20-10-22(27)21(23(28)11-20)12-24(36)31-26(15-33,16-34)17-35/h18-23,25,29-30,33-35H,2-17H2,1H3,(H,31,36).

What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide?

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide has a molecular weight of 534.69 g/mol, XLogP of 0.67, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[3-[1-(5-ethyl-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorocyclohexyl]acetamide is sourced from PubChem (CID 164773818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).