4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C30H25ClF6N2O5S — CID 137409780

About 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 137409780) has the molecular formula C30H25ClF6N2O5S and a molecular weight of 675.05 g/mol. Its IUPAC name is 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 137409780
• Molecular Formula: C30H25ClF6N2O5S
• Molecular Weight: 675.05 g/mol
• Exact Mass: 674.11
• IUPAC Name: 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-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)C2C3CC[C@@H]2CC(O)(/C=N/OCc2ccc(C(F)(F)F)cc2)C3)c1
• InChI: InChI=1S/C30H25ClF6N2O5S/c31-22-8-5-17(28(40)39-21-10-23(32)26(34)24(33)11-21)9-25(22)45(42,43)27-18-3-4-19(27)13-29(41,12-18)15-38-44-14-16-1-6-20(7-2-16)30(35,36)37/h1-2,5-11,15,18-19,27,41H,3-4,12-14H2,(H,39,40)/b38-15+/t18-,19?,27?,29?/m1/s1
• InChIKey: GGPNYTGBVSSYPE-BMEXWEDPSA-N
• XLogP: 6.92
• TPSA: 105.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.05
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 137409780) is 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-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)C2C3CC[C@@H]2CC(O)(/C=N/OCc2ccc(C(F)(F)F)cc2)C3)c1.

What is the InChIKey of 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is GGPNYTGBVSSYPE-BMEXWEDPSA-N. The full InChI is InChI=1S/C30H25ClF6N2O5S/c31-22-8-5-17(28(40)39-21-10-23(32)26(34)24(33)11-21)9-25(22)45(42,43)27-18-3-4-19(27)13-29(41,12-18)15-38-44-14-16-1-6-20(7-2-16)30(35,36)37/h1-2,5-11,15,18-19,27,41H,3-4,12-14H2,(H,39,40)/b38-15+/t18-,19?,27?,29?/m1/s1.

What are the key properties of 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 675.05 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(5R)-3-hydroxy-3-[(E)-[4-(trifluoromethyl)phenyl]methoxyiminomethyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 137409780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).