4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C26H27ClF4N2O5S — CID 118353624

About 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118353624) has the molecular formula C26H27ClF4N2O5S and a molecular weight of 591.02 g/mol. Its IUPAC name is 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
• PubChem CID: 118353624
• Molecular Formula: C26H27ClF4N2O5S
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.13
• IUPAC Name: 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
• SMILES: CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(OC(F)(F)F)c2)C3)cc1F
• InChI: InChI=1S/C26H27ClF4N2O5S/c1-39(35,36)32-25(34)23-12-22(14-2-3-14)15(6-24(23)28)13-33-17-4-5-18(33)10-20(9-17)37-19-7-16(27)8-21(11-19)38-26(29,30)31/h6-8,11-12,14,17-18,20H,2-5,9-10,13H2,1H3,(H,32,34)/t17-,18+,20?
• InChIKey: APDRTPUEVYEGDS-UFRUDQCGSA-N
• XLogP: 5.52
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

The IUPAC name of 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118353624) is 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

What is the SMILES notation for 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

The canonical SMILES for 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(OC(F)(F)F)c2)C3)cc1F.

What is the InChIKey of 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

The InChIKey is APDRTPUEVYEGDS-UFRUDQCGSA-N. The full InChI is InChI=1S/C26H27ClF4N2O5S/c1-39(35,36)32-25(34)23-12-22(14-2-3-14)15(6-24(23)28)13-33-17-4-5-18(33)10-20(9-17)37-19-7-16(27)8-21(11-19)38-26(29,30)31/h6-8,11-12,14,17-18,20H,2-5,9-10,13H2,1H3,(H,32,34)/t17-,18+,20?.

What are the key properties of 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?

4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 591.02 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118353624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).