methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C25H25F3N2O5S — CID 24747256

About methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747256) has the molecular formula C25H25F3N2O5S and a molecular weight of 522.55 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
• PubChem CID: 24747256
• Molecular Formula: C25H25F3N2O5S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.14
• IUPAC Name: methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
• SMILES: COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H25F3N2O5S/c1-35-23(31)22-20(16-5-10-19(11-6-16)36(2,33)34)13-18-9-12-21(22)30(18)24(32)29-14-15-3-7-17(8-4-15)25(26,27)28/h3-8,10-11,18,21H,9,12-14H2,1-2H3,(H,29,32)/t18-,21+/m0/s1
• InChIKey: QIJLJKGYQOPDTP-GHTZIAJQSA-N
• XLogP: 4.18
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747256) is methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The InChIKey is QIJLJKGYQOPDTP-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H25F3N2O5S/c1-35-23(31)22-20(16-5-10-19(11-6-16)36(2,33)34)13-18-9-12-21(22)30(18)24(32)29-14-15-3-7-17(8-4-15)25(26,27)28/h3-8,10-11,18,21H,9,12-14H2,1-2H3,(H,29,32)/t18-,21+/m0/s1.

What are the key properties of methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 522.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,5S)-3-(4-methylsulfonylphenyl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).