2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide

C28H30Cl3N5O4 — CID 6706837

About 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6706837) has the molecular formula C28H30Cl3N5O4 and a molecular weight of 606.94 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6706837
• Molecular Formula: C28H30Cl3N5O4
• Molecular Weight: 606.94 g/mol
• Exact Mass: 605.14
• IUPAC Name: 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: O=C(Nc1ccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C28H30Cl3N5O4/c29-28(30,31)26(38)34-22-8-6-21(7-9-22)25-39-23(16-24(40-25)20-4-2-19(18-37)3-5-20)17-35-12-14-36(15-13-35)27-32-10-1-11-33-27/h1-11,23-25,37H,12-18H2,(H,34,38)/t23-,24+,25+/m0/s1
• InChIKey: LZDZSPBEEDHIBW-ISJGIBHGSA-N
• XLogP: 4.65
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.94
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6706837) is 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide is O=C(Nc1ccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is LZDZSPBEEDHIBW-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H30Cl3N5O4/c29-28(30,31)26(38)34-22-8-6-21(7-9-22)25-39-23(16-24(40-25)20-4-2-19(18-37)3-5-20)17-35-12-14-36(15-13-35)27-32-10-1-11-33-27/h1-11,23-25,37H,12-18H2,(H,34,38)/t23-,24+,25+/m0/s1.

What are the key properties of 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 606.94 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6706837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).