1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone

C28H30ClF4N3O6S — CID 170744018

About 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 170744018) has the molecular formula C28H30ClF4N3O6S and a molecular weight of 648.08 g/mol. Its IUPAC name is 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170744018
• Molecular Formula: C28H30ClF4N3O6S
• Molecular Weight: 648.08 g/mol
• Exact Mass: 647.15
• IUPAC Name: 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: COCOc1ccc(S(=O)(=O)C2CCN(C(=O)C(F)(F)F)CC2)cc1N1C2CCC1CN(C(=O)c1ccc(F)cc1Cl)C2
• InChI: InChI=1S/C28H30ClF4N3O6S/c1-41-16-42-25-7-5-21(43(39,40)20-8-10-34(11-9-20)27(38)28(31,32)33)13-24(25)36-18-3-4-19(36)15-35(14-18)26(37)22-6-2-17(30)12-23(22)29/h2,5-7,12-13,18-20H,3-4,8-11,14-16H2,1H3
• InChIKey: LETBKPXMEGXEPR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.08
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone (CID 170744018) is 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone is COCOc1ccc(S(=O)(=O)C2CCN(C(=O)C(F)(F)F)CC2)cc1N1C2CCC1CN(C(=O)c1ccc(F)cc1Cl)C2.

What is the InChIKey of 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is LETBKPXMEGXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF4N3O6S/c1-41-16-42-25-7-5-21(43(39,40)20-8-10-34(11-9-20)27(38)28(31,32)33)13-24(25)36-18-3-4-19(36)15-35(14-18)26(37)22-6-2-17(30)12-23(22)29/h2,5-7,12-13,18-20H,3-4,8-11,14-16H2,1H3.

What are the key properties of 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 648.08 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170744018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).