4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C28H28ClF3N2O5S — CID 142538094

About 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 142538094) has the molecular formula C28H28ClF3N2O5S and a molecular weight of 597.06 g/mol. Its IUPAC name is 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 142538094
• Molecular Formula: C28H28ClF3N2O5S
• Molecular Weight: 597.06 g/mol
• Exact Mass: 596.14
• IUPAC Name: 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-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)C2CC3CCC(C2)C3(O)CNC(=O)C2CC=CC2)c1
• InChI: InChI=1S/C28H28ClF3N2O5S/c29-21-8-5-16(27(36)34-19-12-22(30)25(32)23(31)13-19)9-24(21)40(38,39)20-10-17-6-7-18(11-20)28(17,37)14-33-26(35)15-3-1-2-4-15/h1-2,5,8-9,12-13,15,17-18,20,37H,3-4,6-7,10-11,14H2,(H,33,35)(H,34,36)
• InChIKey: AYGPTMXFUMJRQZ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.06
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 142538094) is 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-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)C2CC3CCC(C2)C3(O)CNC(=O)C2CC=CC2)c1.

What is the InChIKey of 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is AYGPTMXFUMJRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N2O5S/c29-21-8-5-16(27(36)34-19-12-22(30)25(32)23(31)13-19)9-24(21)40(38,39)20-10-17-6-7-18(11-20)28(17,37)14-33-26(35)15-3-1-2-4-15/h1-2,5,8-9,12-13,15,17-18,20,37H,3-4,6-7,10-11,14H2,(H,33,35)(H,34,36).

What are the key properties of 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 597.06 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 142538094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).