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

C38H37F5N2O5 — CID 3667778

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

2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 3667778) has the molecular formula C38H37F5N2O5 and a molecular weight of 696.71 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)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-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• PubChem CID: 3667778
• Molecular Formula: C38H37F5N2O5
• Molecular Weight: 696.71 g/mol
• Exact Mass: 696.26
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
• SMILES: COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O1
• InChI: InChI=1S/C38H37F5N2O5/c1-48-21-27-6-4-16-45(27)19-28-17-30(24-10-8-22(20-46)9-11-24)50-38(49-28)25-14-12-23(13-15-25)29-7-3-2-5-26(29)18-44-37(47)31-32(39)34(41)36(43)35(42)33(31)40/h2-3,5,7-15,27-28,30,38,46H,4,6,16-21H2,1H3,(H,44,47)
• InChIKey: FVKCTIRMLXZMTR-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.71
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
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-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)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-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 3667778) is 2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)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-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)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-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O1.

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

The InChIKey is FVKCTIRMLXZMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F5N2O5/c1-48-21-27-6-4-16-45(27)19-28-17-30(24-10-8-22(20-46)9-11-24)50-38(49-28)25-14-12-23(13-15-25)29-7-3-2-5-26(29)18-44-37(47)31-32(39)34(41)36(43)35(42)33(31)40/h2-3,5,7-15,27-28,30,38,46H,4,6,16-21H2,1H3,(H,44,47).

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

2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 696.71 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 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-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 3667778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).