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

C43H41F5N2O5 — CID 6685250

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

2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6685250) has the molecular formula C43H41F5N2O5 and a molecular weight of 760.80 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6685250
• Molecular Formula: C43H41F5N2O5
• Molecular Weight: 760.80 g/mol
• Exact Mass: 760.29
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: C[C@H]1[C@@H](CN(C)[C@@H](C)[C@H](O)c2ccccc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C43H41F5N2O5/c1-24-33(22-50(3)25(2)40(52)29-9-5-4-6-10-29)54-43(55-41(24)30-14-12-26(23-51)13-15-30)31-18-16-28(17-19-31)32-11-7-8-27(20-32)21-49-42(53)34-35(44)37(46)39(48)38(47)36(34)45/h4-20,24-25,33,40-41,43,51-52H,21-23H2,1-3H3,(H,49,53)/t24-,25-,33+,40-,41+,43+/m0/s1
• InChIKey: JVFVDSNFIZOFAJ-KAEBAYRXSA-N
• XLogP: 8.32
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.80
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6685250) is 2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is C[C@H]1[C@@H](CN(C)[C@@H](C)[C@H](O)c2ccccc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc2)O[C@H]1c1ccc(CO)cc1.

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

The InChIKey is JVFVDSNFIZOFAJ-KAEBAYRXSA-N. The full InChI is InChI=1S/C43H41F5N2O5/c1-24-33(22-50(3)25(2)40(52)29-9-5-4-6-10-29)54-43(55-41(24)30-14-12-26(23-51)13-15-30)31-18-16-28(17-19-31)32-11-7-8-27(20-32)21-49-42(53)34-35(44)37(46)39(48)38(47)36(34)45/h4-20,24-25,33,40-41,43,51-52H,21-23H2,1-3H3,(H,49,53)/t24-,25-,33+,40-,41+,43+/m0/s1.

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

2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 760.80 g/mol, XLogP of 8.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6685250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).