2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde

C33H49F2N5O7 — CID 174188935

About 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde

2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde (PubChem CID 174188935) has the molecular formula C33H49F2N5O7 and a molecular weight of 665.78 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde
• PubChem CID: 174188935
• Molecular Formula: C33H49F2N5O7
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.36
• IUPAC Name: 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde
• SMILES: CCCc1cnc(N2CCC(CCCOc3cc(F)c(C(C=O)N4CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC4)c(F)c3)CC2)nc1
• InChI: InChI=1S/C33H49F2N5O7/c1-2-4-23-17-36-33(37-18-23)40-8-6-22(7-9-40)5-3-14-47-24-15-25(34)30(26(35)16-24)27(20-41)39-12-10-38(11-13-39)19-28(43)31(45)32(46)29(44)21-42/h15-18,20,22,27-29,31-32,42-46H,2-14,19,21H2,1H3/t27?,28-,29+,31+,32+/m0/s1
• InChIKey: QKVVZEBXPLMELW-RITMCNARSA-N
• XLogP: 1.08
• TPSA: 162.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde (CID 174188935) is 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde?

The canonical SMILES for 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde is CCCc1cnc(N2CCC(CCCOc3cc(F)c(C(C=O)N4CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC4)c(F)c3)CC2)nc1.

What is the InChIKey of 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde?

The InChIKey is QKVVZEBXPLMELW-RITMCNARSA-N. The full InChI is InChI=1S/C33H49F2N5O7/c1-2-4-23-17-36-33(37-18-23)40-8-6-22(7-9-40)5-3-14-47-24-15-25(34)30(26(35)16-24)27(20-41)39-12-10-38(11-13-39)19-28(43)31(45)32(46)29(44)21-42/h15-18,20,22,27-29,31-32,42-46H,2-14,19,21H2,1H3/t27?,28-,29+,31+,32+/m0/s1.

What are the key properties of 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde?

2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde has a molecular weight of 665.78 g/mol, XLogP of 1.08, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-difluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 174188935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).