8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

C26H37F2N5O2S — CID 11627790

About 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 11627790) has the molecular formula C26H37F2N5O2S and a molecular weight of 521.68 g/mol. Its IUPAC name is 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
• PubChem CID: 11627790
• Molecular Formula: C26H37F2N5O2S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.26
• IUPAC Name: 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
• SMILES: Cc1nnc(C)n1C1CC2CCC(C1)N2CC[C@@H](c1cc(F)cc(F)c1)C1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C26H37F2N5O2S/c1-17-29-30-18(2)33(17)25-15-23-4-5-24(16-25)32(23)11-8-26(20-12-21(27)14-22(28)13-20)19-6-9-31(10-7-19)36(3,34)35/h12-14,19,23-26H,4-11,15-16H2,1-3H3/t23?,24?,25?,26-/m1/s1
• InChIKey: XVMNQOKODKJDTH-BDSJNSOASA-N
• XLogP: 4.19
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane?

The IUPAC name of 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane (CID 11627790) is 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane.

What is the SMILES notation for 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane?

The canonical SMILES for 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane is Cc1nnc(C)n1C1CC2CCC(C1)N2CC[C@@H](c1cc(F)cc(F)c1)C1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane?

The InChIKey is XVMNQOKODKJDTH-BDSJNSOASA-N. The full InChI is InChI=1S/C26H37F2N5O2S/c1-17-29-30-18(2)33(17)25-15-23-4-5-24(16-25)32(23)11-8-26(20-12-21(27)14-22(28)13-20)19-6-9-31(10-7-19)36(3,34)35/h12-14,19,23-26H,4-11,15-16H2,1-3H3/t23?,24?,25?,26-/m1/s1.

What are the key properties of 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane?

8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 521.68 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11627790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).