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

C35H37F5N2O4 — CID 6683504

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

N-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 6683504) has the molecular formula C35H37F5N2O4 and a molecular weight of 644.68 g/mol. Its IUPAC name is N-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• PubChem CID: 6683504
• Molecular Formula: C35H37F5N2O4
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.27
• IUPAC Name: N-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
• SMILES: C=CCN(C[C@H]1O[C@@H](c2ccc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H](c2ccc(CO)cc2)[C@H]1C)C1CCCC1
• InChI: InChI=1S/C35H37F5N2O4/c1-3-16-42(25-6-4-5-7-25)18-26-20(2)33(23-12-10-22(19-43)11-13-23)46-35(45-26)24-14-8-21(9-15-24)17-41-34(44)27-28(36)30(38)32(40)31(39)29(27)37/h3,8-15,20,25-26,33,35,43H,1,4-7,16-19H2,2H3,(H,41,44)/t20-,26+,33+,35+/m0/s1
• InChIKey: OYHVQNUKZBHZCS-JVWKIWOJSA-N
• XLogP: 7.03
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	7.03
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-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide?

The IUPAC name of N-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide (CID 6683504) is N-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide.

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

The canonical SMILES for N-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is C=CCN(C[C@H]1O[C@@H](c2ccc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H](c2ccc(CO)cc2)[C@H]1C)C1CCCC1.

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

The InChIKey is OYHVQNUKZBHZCS-JVWKIWOJSA-N. The full InChI is InChI=1S/C35H37F5N2O4/c1-3-16-42(25-6-4-5-7-25)18-26-20(2)33(23-12-10-22(19-43)11-13-23)46-35(45-26)24-14-8-21(9-15-24)17-41-34(44)27-28(36)30(38)32(40)31(39)29(27)37/h3,8-15,20,25-26,33,35,43H,1,4-7,16-19H2,2H3,(H,41,44)/t20-,26+,33+,35+/m0/s1.

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

N-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 644.68 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 6683504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).