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

C35H31F5N4O6 — CID 6703242

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

2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6703242) has the molecular formula C35H31F5N4O6 and a molecular weight of 698.65 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6703242
• Molecular Formula: C35H31F5N4O6
• Molecular Weight: 698.65 g/mol
• Exact Mass: 698.22
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc([C@H]2O[C@@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)c1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C35H31F5N4O6/c36-29-28(30(37)32(39)33(40)31(29)38)34(46)41-23-3-1-2-22(16-23)35-49-26(17-27(50-35)21-6-4-20(19-45)5-7-21)18-42-12-14-43(15-13-42)24-8-10-25(11-9-24)44(47)48/h1-11,16,26-27,35,45H,12-15,17-19H2,(H,41,46)/t26-,27+,35+/m1/s1
• InChIKey: ZAVDYJWSJLWHHH-RYOMNGFGSA-N
• XLogP: 6.40
• TPSA: 117.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.65
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6703242) is 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is O=C(Nc1cccc([C@H]2O[C@@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)c1)c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is ZAVDYJWSJLWHHH-RYOMNGFGSA-N. The full InChI is InChI=1S/C35H31F5N4O6/c36-29-28(30(37)32(39)33(40)31(29)38)34(46)41-23-3-1-2-22(16-23)35-49-26(17-27(50-35)21-6-4-20(19-45)5-7-21)18-42-12-14-43(15-13-42)24-8-10-25(11-9-24)44(47)48/h1-11,16,26-27,35,45H,12-15,17-19H2,(H,41,46)/t26-,27+,35+/m1/s1.

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

2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 698.65 g/mol, XLogP of 6.40, 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-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6703242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).