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

C34H32F5N5O4 — CID 6696340

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

2,3,4,5,6-pentafluoro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 6696340) has the molecular formula C34H32F5N5O4 and a molecular weight of 669.65 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• PubChem CID: 6696340
• Molecular Formula: C34H32F5N5O4
• Molecular Weight: 669.65 g/mol
• Exact Mass: 669.24
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C34H32F5N5O4/c35-27-26(28(36)30(38)31(39)29(27)37)32(46)42-17-20-2-8-23(9-3-20)33-47-24(16-25(48-33)22-6-4-21(19-45)5-7-22)18-43-12-14-44(15-13-43)34-40-10-1-11-41-34/h1-11,24-25,33,45H,12-19H2,(H,42,46)/t24-,25+,33+/m0/s1
• InChIKey: ZDYHTBSFEMHCFT-JQASONJCSA-N
• XLogP: 4.96
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	4.96
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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 6696340) is 2,3,4,5,6-pentafluoro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is O=C(NCc1ccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?

The InChIKey is ZDYHTBSFEMHCFT-JQASONJCSA-N. The full InChI is InChI=1S/C34H32F5N5O4/c35-27-26(28(36)30(38)31(39)29(27)37)32(46)42-17-20-2-8-23(9-3-20)33-47-24(16-25(48-33)22-6-4-21(19-45)5-7-22)18-43-12-14-44(15-13-43)34-40-10-1-11-41-34/h1-11,24-25,33,45H,12-19H2,(H,42,46)/t24-,25+,33+/m0/s1.

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

2,3,4,5,6-pentafluoro-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 669.65 g/mol, XLogP of 4.96, 9 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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 6696340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).