2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide

C33H30F5N5O4 — CID 4104679

About 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide

2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 4104679) has the molecular formula C33H30F5N5O4 and a molecular weight of 655.62 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 4104679
• Molecular Formula: C33H30F5N5O4
• Molecular Weight: 655.62 g/mol
• Exact Mass: 655.22
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C33H30F5N5O4/c34-26-25(27(35)29(37)30(38)28(26)36)31(45)41-22-8-6-21(7-9-22)32-46-23(16-24(47-32)20-4-2-19(18-44)3-5-20)17-42-12-14-43(15-13-42)33-39-10-1-11-40-33/h1-11,23-24,32,44H,12-18H2,(H,41,45)
• InChIKey: RITLAIWITWUNGK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 4104679) is 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide is O=C(Nc1ccc(C2OC(CN3CCN(c4ncccn4)CC3)CC(c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide?

The InChIKey is RITLAIWITWUNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F5N5O4/c34-26-25(27(35)29(37)30(38)28(26)36)31(45)41-22-8-6-21(7-9-22)32-46-23(16-24(47-32)20-4-2-19(18-44)3-5-20)17-42-12-14-43(15-13-42)33-39-10-1-11-40-33/h1-11,23-24,32,44H,12-18H2,(H,41,45).

What are the key properties of 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide?

2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 655.62 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 4104679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).