4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C25H23ClF3N3O4S — CID 130402078

About 4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402078) has the molecular formula C25H23ClF3N3O4S and a molecular weight of 553.99 g/mol. Its IUPAC name is 4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130402078
• Molecular Formula: C25H23ClF3N3O4S
• Molecular Weight: 553.99 g/mol
• Exact Mass: 553.10
• IUPAC Name: 4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-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)(Cn2ccnc2)C3)c1
• InChI: InChI=1S/C25H23ClF3N3O4S/c26-18-4-3-14(24(33)31-17-8-19(27)22(29)20(28)9-17)7-21(18)37(35,36)23-15-1-2-16(23)11-25(34,10-15)12-32-6-5-30-13-32/h3-9,13,15-16,23,34H,1-2,10-12H2,(H,31,33)
• InChIKey: WTLMVYCYVAQOAY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.99
LogP ≤ 5	4.60
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-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130402078) is 4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-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-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-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)(Cn2ccnc2)C3)c1.

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

The InChIKey is WTLMVYCYVAQOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O4S/c26-18-4-3-14(24(33)31-17-8-19(27)22(29)20(28)9-17)7-21(18)37(35,36)23-15-1-2-16(23)11-25(34,10-15)12-32-6-5-30-13-32/h3-9,13,15-16,23,34H,1-2,10-12H2,(H,31,33).

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

4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 553.99 g/mol, XLogP of 4.60, 6 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-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).