4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C30H28ClF3N2O5S — CID 130402214

About 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402214) has the molecular formula C30H28ClF3N2O5S and a molecular weight of 621.08 g/mol. Its IUPAC name is 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130402214
• Molecular Formula: C30H28ClF3N2O5S
• Molecular Weight: 621.08 g/mol
• Exact Mass: 620.14
• IUPAC Name: 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCC2CC(O)(COC/C=C/c2ccncc2)C3)c1
• InChI: InChI=1S/C30H28ClF3N2O5S/c31-23-6-5-19(29(37)36-22-13-24(32)27(34)25(33)14-22)12-26(23)42(39,40)28-20-3-4-21(28)16-30(38,15-20)17-41-11-1-2-18-7-9-35-10-8-18/h1-2,5-10,12-14,20-21,28,38H,3-4,11,15-17H2,(H,36,37)/b2-1+
• InChIKey: MPHJZUMFLRRXQW-OWOJBTEDSA-N
• XLogP: 5.83
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.08
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130402214) is 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCC2CC(O)(COC/C=C/c2ccncc2)C3)c1.

What is the InChIKey of 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is MPHJZUMFLRRXQW-OWOJBTEDSA-N. The full InChI is InChI=1S/C30H28ClF3N2O5S/c31-23-6-5-19(29(37)36-22-13-24(32)27(34)25(33)14-22)12-26(23)42(39,40)28-20-3-4-21(28)16-30(38,15-20)17-41-11-1-2-18-7-9-35-10-8-18/h1-2,5-10,12-14,20-21,28,38H,3-4,11,15-17H2,(H,36,37)/b2-1+.

What are the key properties of 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 621.08 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[3-hydroxy-3-[[(E)-3-pyridin-4-ylprop-2-enoxy]methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).