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

C37H35F5N2O5 — CID 6693745

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

2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6693745) has the molecular formula C37H35F5N2O5 and a molecular weight of 682.69 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 6693745
• Molecular Formula: C37H35F5N2O5
• Molecular Weight: 682.69 g/mol
• Exact Mass: 682.25
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC[C@H]3CO)C[C@H](c3ccc(CO)cc3)O2)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C37H35F5N2O5/c38-31-30(32(39)34(41)35(42)33(31)40)36(47)43-17-25-4-1-2-6-28(25)22-11-13-24(14-12-22)37-48-27(18-44-15-3-5-26(44)20-46)16-29(49-37)23-9-7-21(19-45)8-10-23/h1-2,4,6-14,26-27,29,37,45-46H,3,5,15-20H2,(H,43,47)/t26-,27-,29+,37+/m0/s1
• InChIKey: UJXRVVOCWZJQRE-QKHRLYMGSA-N
• XLogP: 6.47
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.69
LogP ≤ 5	6.47
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-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6693745) is 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

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

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC[C@H]3CO)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-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The InChIKey is UJXRVVOCWZJQRE-QKHRLYMGSA-N. The full InChI is InChI=1S/C37H35F5N2O5/c38-31-30(32(39)34(41)35(42)33(31)40)36(47)43-17-25-4-1-2-6-28(25)22-11-13-24(14-12-22)37-48-27(18-44-15-3-5-26(44)20-46)16-29(49-37)23-9-7-21(19-45)8-10-23/h1-2,4,6-14,26-27,29,37,45-46H,3,5,15-20H2,(H,43,47)/t26-,27-,29+,37+/m0/s1.

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

2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 682.69 g/mol, XLogP of 6.47, 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-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6693745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).