2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C46H43F5N4O5 — CID 3664062

About 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 3664062) has the molecular formula C46H43F5N4O5 and a molecular weight of 826.86 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 3664062
• Molecular Formula: C46H43F5N4O5
• Molecular Weight: 826.86 g/mol
• Exact Mass: 826.32
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: CC1C(CN2CCC3(CC2)C(=O)NCN3c2ccccc2)OC(c2ccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C46H43F5N4O5/c1-27-35(24-54-20-18-46(19-21-54)45(58)53-26-55(46)34-8-3-2-4-9-34)59-44(60-42(27)31-12-10-28(25-56)11-13-31)32-16-14-30(15-17-32)33-7-5-6-29(22-33)23-52-43(57)36-37(47)39(49)41(51)40(50)38(36)48/h2-17,22,27,35,42,44,56H,18-21,23-26H2,1H3,(H,52,57)(H,53,58)
• InChIKey: ARPYIAUNHCBCJJ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.86
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 3664062) is 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)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-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is CC1C(CN2CCC3(CC2)C(=O)NCN3c2ccccc2)OC(c2ccc(-c3cccc(CNC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

The InChIKey is ARPYIAUNHCBCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43F5N4O5/c1-27-35(24-54-20-18-46(19-21-54)45(58)53-26-55(46)34-8-3-2-4-9-34)59-44(60-42(27)31-12-10-28(25-56)11-13-31)32-16-14-30(15-17-32)33-7-5-6-29(22-33)23-52-43(57)36-37(47)39(49)41(51)40(50)38(36)48/h2-17,22,27,35,42,44,56H,18-21,23-26H2,1H3,(H,52,57)(H,53,58).

What are the key properties of 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?

2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 826.86 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 3664062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).