N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide

C28H41ClFN5O4 — CID 164773772

About N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide

N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide (PubChem CID 164773772) has the molecular formula C28H41ClFN5O4 and a molecular weight of 566.12 g/mol. Its IUPAC name is N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide
• PubChem CID: 164773772
• Molecular Formula: C28H41ClFN5O4
• Molecular Weight: 566.12 g/mol
• Exact Mass: 565.28
• IUPAC Name: N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide
• SMILES: CC(=O)NCC(CCCNC(CO)CO)c1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F
• InChI: InChI=1S/C28H41ClFN5O4/c1-20(38)32-15-22(5-2-10-31-24(18-36)19-37)26-7-6-25(14-27(26)30)39-13-3-4-21-8-11-35(12-9-21)28-33-16-23(29)17-34-28/h6-7,14,16-17,21-22,24,31,36-37H,2-5,8-13,15,18-19H2,1H3,(H,32,38)
• InChIKey: GGVZTADOERKXAQ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 119.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.12
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
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-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide?

The IUPAC name of N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide (CID 164773772) is N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide.

What is the SMILES notation for N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide?

The canonical SMILES for N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide is CC(=O)NCC(CCCNC(CO)CO)c1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.

What is the InChIKey of N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide?

The InChIKey is GGVZTADOERKXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClFN5O4/c1-20(38)32-15-22(5-2-10-31-24(18-36)19-37)26-7-6-25(14-27(26)30)39-13-3-4-21-8-11-35(12-9-21)28-33-16-23(29)17-34-28/h6-7,14,16-17,21-22,24,31,36-37H,2-5,8-13,15,18-19H2,1H3,(H,32,38).

What are the key properties of N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide?

N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide has a molecular weight of 566.12 g/mol, XLogP of 3.29, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-5-(1,3-dihydroxypropan-2-ylamino)pentyl]acetamide is sourced from PubChem (CID 164773772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).