(3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol

C24H22Cl2F3N3O3S — CID 130336357

About (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol

(3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 130336357) has the molecular formula C24H22Cl2F3N3O3S and a molecular weight of 560.43 g/mol. Its IUPAC name is (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 130336357
• Molecular Formula: C24H22Cl2F3N3O3S
• Molecular Weight: 560.43 g/mol
• Exact Mass: 559.07
• IUPAC Name: (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: C[C@@H]1CC2C[C@@H](O)CC1N2S(=O)(=O)c1cc(-c2ncc(-c3ccc(C(F)(F)F)c(Cl)c3)[nH]2)ccc1Cl
• InChI: InChI=1S/C24H22Cl2F3N3O3S/c1-12-6-15-9-16(33)10-21(12)32(15)36(34,35)22-8-14(3-5-18(22)25)23-30-11-20(31-23)13-2-4-17(19(26)7-13)24(27,28)29/h2-5,7-8,11-12,15-16,21,33H,6,9-10H2,1H3,(H,30,31)/t12-,15?,16-,21?/m1/s1
• InChIKey: HJTOALPMKDBENQ-NDWSQEJWSA-N
• XLogP: 5.99
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.43
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 130336357) is (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol is C[C@@H]1CC2C[C@@H](O)CC1N2S(=O)(=O)c1cc(-c2ncc(-c3ccc(C(F)(F)F)c(Cl)c3)[nH]2)ccc1Cl.

What is the InChIKey of (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is HJTOALPMKDBENQ-NDWSQEJWSA-N. The full InChI is InChI=1S/C24H22Cl2F3N3O3S/c1-12-6-15-9-16(33)10-21(12)32(15)36(34,35)22-8-14(3-5-18(22)25)23-30-11-20(31-23)13-2-4-17(19(26)7-13)24(27,28)29/h2-5,7-8,11-12,15-16,21,33H,6,9-10H2,1H3,(H,30,31)/t12-,15?,16-,21?/m1/s1.

What are the key properties of (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol?

(3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 560.43 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-8-[2-chloro-5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonyl-6-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 130336357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).