N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide

C33H33F5N2O4 — CID 4625801

About N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide

N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 4625801) has the molecular formula C33H33F5N2O4 and a molecular weight of 616.63 g/mol. Its IUPAC name is N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 4625801
• Molecular Formula: C33H33F5N2O4
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.24
• IUPAC Name: N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O1)C1CCCC1
• InChI: InChI=1S/C33H33F5N2O4/c1-2-14-40(23-8-3-4-9-23)17-24-16-25(20-12-10-19(18-41)11-13-20)44-33(43-24)21-6-5-7-22(15-21)39-32(42)26-27(34)29(36)31(38)30(37)28(26)35/h2,5-7,10-13,15,23-25,33,41H,1,3-4,8-9,14,16-18H2,(H,39,42)
• InChIKey: ISOIOBHZQOEWCM-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 4625801) is N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide.

What is the SMILES notation for N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

The canonical SMILES for N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2)O1)C1CCCC1.

What is the InChIKey of N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

The InChIKey is ISOIOBHZQOEWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F5N2O4/c1-2-14-40(23-8-3-4-9-23)17-24-16-25(20-12-10-19(18-41)11-13-20)44-33(43-24)21-6-5-7-22(15-21)39-32(42)26-27(34)29(36)31(38)30(37)28(26)35/h2,5-7,10-13,15,23-25,33,41H,1,3-4,8-9,14,16-18H2,(H,39,42).

What are the key properties of N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide?

N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 616.63 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 4625801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).