8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

C26H25ClF3N3O3S — CID 130291457

About 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 130291457) has the molecular formula C26H25ClF3N3O3S and a molecular weight of 552.02 g/mol. Its IUPAC name is 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 130291457
• Molecular Formula: C26H25ClF3N3O3S
• Molecular Weight: 552.02 g/mol
• Exact Mass: 551.13
• IUPAC Name: 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: O=S(=O)(c1cc(-c2ncc(-c3ccc(C(F)(F)F)c(C4CC4)c3)[nH]2)ccc1Cl)N1C2CCC1CC(O)C2
• InChI: InChI=1S/C26H25ClF3N3O3S/c27-22-8-4-16(10-24(22)37(35,36)33-17-5-6-18(33)12-19(34)11-17)25-31-13-23(32-25)15-3-7-21(26(28,29)30)20(9-15)14-1-2-14/h3-4,7-10,13-14,17-19,34H,1-2,5-6,11-12H2,(H,31,32)
• InChIKey: PFGKAMCJHBGZBW-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.02
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (CID 130291457) is 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is O=S(=O)(c1cc(-c2ncc(-c3ccc(C(F)(F)F)c(C4CC4)c3)[nH]2)ccc1Cl)N1C2CCC1CC(O)C2.

What is the InChIKey of 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is PFGKAMCJHBGZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O3S/c27-22-8-4-16(10-24(22)37(35,36)33-17-5-6-18(33)12-19(34)11-17)25-31-13-23(32-25)15-3-7-21(26(28,29)30)20(9-15)14-1-2-14/h3-4,7-10,13-14,17-19,34H,1-2,5-6,11-12H2,(H,31,32).

What are the key properties of 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?

8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 552.02 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-5-[5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 130291457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).