2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide

C36H35F5N2O5 — CID 6685204

About 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide

2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide (PubChem CID 6685204) has the molecular formula C36H35F5N2O5 and a molecular weight of 670.68 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide
• PubChem CID: 6685204
• Molecular Formula: C36H35F5N2O5
• Molecular Weight: 670.68 g/mol
• Exact Mass: 670.25
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide
• SMILES: C[C@H]1[C@@H](CN(C)[C@@H](C)[C@H](O)c2ccccc2)O[C@@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C36H35F5N2O5/c1-19-26(17-43(3)20(2)33(45)22-8-5-4-6-9-22)47-36(48-34(19)23-14-12-21(18-44)13-15-23)24-10-7-11-25(16-24)42-35(46)27-28(37)30(39)32(41)31(40)29(27)38/h4-16,19-20,26,33-34,36,44-45H,17-18H2,1-3H3,(H,42,46)/t19-,20-,26+,33-,34+,36+/m0/s1
• InChIKey: UCEFQGYPTODUPF-BRSPOBAXSA-N
• XLogP: 6.97
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.68
LogP ≤ 5	6.97
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-[(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]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide (CID 6685204) is 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide is C[C@H]1[C@@H](CN(C)[C@@H](C)[C@H](O)c2ccccc2)O[C@@H](c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide?

The InChIKey is UCEFQGYPTODUPF-BRSPOBAXSA-N. The full InChI is InChI=1S/C36H35F5N2O5/c1-19-26(17-43(3)20(2)33(45)22-8-5-4-6-9-22)47-36(48-34(19)23-14-12-21(18-44)13-15-23)24-10-7-11-25(16-24)42-35(46)27-28(37)30(39)32(41)31(40)29(27)38/h4-16,19-20,26,33-34,36,44-45H,17-18H2,1-3H3,(H,42,46)/t19-,20-,26+,33-,34+,36+/m0/s1.

What are the key properties of 2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide?

2,3,4,5,6-pentafluoro-N-[3-[(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]benzamide has a molecular weight of 670.68 g/mol, XLogP of 6.97, 10 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-[(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]benzamide is sourced from PubChem (CID 6685204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).