(1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol

C28H32F3N3O2 — CID 90857974

About (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol

(1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 90857974) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

• Compound Name: (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
• PubChem CID: 90857974
• Molecular Formula: C28H32F3N3O2
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.24
• IUPAC Name: (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
• SMILES: CN(CCCc1nc2c(OC(F)(F)F)cccc2[nH]1)CC[C@]1(O)C[C@H]2CC[C@H]1C=C2c1ccccc1
• InChI: InChI=1S/C28H32F3N3O2/c1-34(15-6-11-25-32-23-9-5-10-24(26(23)33-25)36-28(29,30)31)16-14-27(35)18-20-12-13-21(27)17-22(20)19-7-3-2-4-8-19/h2-5,7-10,17,20-21,35H,6,11-16,18H2,1H3,(H,32,33)/t20-,21+,27+/m1/s1
• InChIKey: BZGYCFYJKMFUBM-BUEREQSYSA-N
• XLogP: 5.96
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

The IUPAC name of (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol (CID 90857974) is (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol.

What is the SMILES notation for (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

The canonical SMILES for (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol is CN(CCCc1nc2c(OC(F)(F)F)cccc2[nH]1)CC[C@]1(O)C[C@H]2CC[C@H]1C=C2c1ccccc1.

What is the InChIKey of (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

The InChIKey is BZGYCFYJKMFUBM-BUEREQSYSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c1-34(15-6-11-25-32-23-9-5-10-24(26(23)33-25)36-28(29,30)31)16-14-27(35)18-20-12-13-21(27)17-22(20)19-7-3-2-4-8-19/h2-5,7-10,17,20-21,35H,6,11-16,18H2,1H3,(H,32,33)/t20-,21+,27+/m1/s1.

What are the key properties of (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

(1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 499.58 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R)-2-[2-[methyl-[3-[4-(trifluoromethoxy)-1H-benzimidazol-2-yl]propyl]amino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 90857974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).