4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C29H22ClF3N2O5S — CID 130425001

About 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425001) has the molecular formula C29H22ClF3N2O5S and a molecular weight of 603.02 g/mol. Its IUPAC name is 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130425001
• Molecular Formula: C29H22ClF3N2O5S
• Molecular Weight: 603.02 g/mol
• Exact Mass: 602.09
• IUPAC Name: 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)[C@@H]2C3CCC2[C@@](O)(c2cc(-c4ccccc4)on2)C3)c1
• InChI: InChI=1S/C29H22ClF3N2O5S/c30-20-9-7-16(28(36)34-18-11-21(31)26(33)22(32)12-18)10-24(20)41(38,39)27-17-6-8-19(27)29(37,14-17)25-13-23(40-35-25)15-4-2-1-3-5-15/h1-5,7,9-13,17,19,27,37H,6,8,14H2,(H,34,36)/t17?,19?,27-,29-/m1/s1
• InChIKey: XZFPBIQZKBUBJC-SPGZTRGUSA-N
• XLogP: 6.12
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.02
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130425001) is 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)[C@@H]2C3CCC2[C@@](O)(c2cc(-c4ccccc4)on2)C3)c1.

What is the InChIKey of 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is XZFPBIQZKBUBJC-SPGZTRGUSA-N. The full InChI is InChI=1S/C29H22ClF3N2O5S/c30-20-9-7-16(28(36)34-18-11-21(31)26(33)22(32)12-18)10-24(20)41(38,39)27-17-6-8-19(27)29(37,14-17)25-13-23(40-35-25)15-4-2-1-3-5-15/h1-5,7,9-13,17,19,27,37H,6,8,14H2,(H,34,36)/t17?,19?,27-,29-/m1/s1.

What are the key properties of 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 603.02 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(2R,7R)-2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).