4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

C26H34FN5O3 — CID 77106546

About 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (PubChem CID 77106546) has the molecular formula C26H34FN5O3 and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
• PubChem CID: 77106546
• Molecular Formula: C26H34FN5O3
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.26
• IUPAC Name: 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
• SMILES: CCc1cnc(N2CCC(CCCOc3ccc(C(=O)NCC4CCC(=O)N4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C26H34FN5O3/c1-2-18-15-29-26(30-16-18)32-11-9-19(10-12-32)4-3-13-35-21-6-7-22(23(27)14-21)25(34)28-17-20-5-8-24(33)31-20/h6-7,14-16,19-20H,2-5,8-13,17H2,1H3,(H,28,34)(H,31,33)
• InChIKey: IHKZHMJMEOICER-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?

The IUPAC name of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (CID 77106546) is 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.

What is the SMILES notation for 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?

The canonical SMILES for 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is CCc1cnc(N2CCC(CCCOc3ccc(C(=O)NCC4CCC(=O)N4)c(F)c3)CC2)nc1.

What is the InChIKey of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?

The InChIKey is IHKZHMJMEOICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O3/c1-2-18-15-29-26(30-16-18)32-11-9-19(10-12-32)4-3-13-35-21-6-7-22(23(27)14-21)25(34)28-17-20-5-8-24(33)31-20/h6-7,14-16,19-20H,2-5,8-13,17H2,1H3,(H,28,34)(H,31,33).

What are the key properties of 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?

4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide has a molecular weight of 483.59 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 77106546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).