2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone

C30H42ClF2N5O6 — CID 165404341

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone (PubChem CID 165404341) has the molecular formula C30H42ClF2N5O6 and a molecular weight of 642.14 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone
• PubChem CID: 165404341
• Molecular Formula: C30H42ClF2N5O6
• Molecular Weight: 642.14 g/mol
• Exact Mass: 641.28
• IUPAC Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone
• SMILES: O=C(Cc1c(F)cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCN(C[C@H](O)[C@@H](O)C[C@H](O)CO)CC1
• InChI: InChI=1S/C30H42ClF2N5O6/c31-21-16-34-30(35-17-21)38-5-3-20(4-6-38)2-1-11-44-23-13-25(32)24(26(33)14-23)15-29(43)37-9-7-36(8-10-37)18-28(42)27(41)12-22(40)19-39/h13-14,16-17,20,22,27-28,39-42H,1-12,15,18-19H2/t22-,27-,28-/m0/s1
• InChIKey: NBIVGQZEWIEBCG-FAQZDJIUSA-N
• XLogP: 1.64
• TPSA: 142.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.14
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone (CID 165404341) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone is O=C(Cc1c(F)cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CCN(C[C@H](O)[C@@H](O)C[C@H](O)CO)CC1.

What is the InChIKey of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone?

The InChIKey is NBIVGQZEWIEBCG-FAQZDJIUSA-N. The full InChI is InChI=1S/C30H42ClF2N5O6/c31-21-16-34-30(35-17-21)38-5-3-20(4-6-38)2-1-11-44-23-13-25(32)24(26(33)14-23)15-29(43)37-9-7-36(8-10-37)18-28(42)27(41)12-22(40)19-39/h13-14,16-17,20,22,27-28,39-42H,1-12,15,18-19H2/t22-,27-,28-/m0/s1.

What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone?

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone has a molecular weight of 642.14 g/mol, XLogP of 1.64, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[4-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 165404341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).