5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide

C24H26F4N2O5S — CID 118111220

About 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide (PubChem CID 118111220) has the molecular formula C24H26F4N2O5S and a molecular weight of 530.54 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide
• PubChem CID: 118111220
• Molecular Formula: C24H26F4N2O5S
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.15
• IUPAC Name: 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide
• SMILES: CS(=O)(=O)NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3cccc(OC(F)(F)F)c3)C2)cc1F
• InChI: InChI=1S/C24H26F4N2O5S/c1-36(32,33)29-23(31)20-11-19(16-7-8-16)22(12-21(20)25)34-18-6-3-9-30(14-18)13-15-4-2-5-17(10-15)35-24(26,27)28/h2,4-5,10-12,16,18H,3,6-9,13-14H2,1H3,(H,29,31)/t18-/m1/s1
• InChIKey: ZHTUHCKSYHDWAK-GOSISDBHSA-N
• XLogP: 4.33
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide?

The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide (CID 118111220) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide.

What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide?

The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3cccc(OC(F)(F)F)c3)C2)cc1F.

What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide?

The InChIKey is ZHTUHCKSYHDWAK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26F4N2O5S/c1-36(32,33)29-23(31)20-11-19(16-7-8-16)22(12-21(20)25)34-18-6-3-9-30(14-18)13-15-4-2-5-17(10-15)35-24(26,27)28/h2,4-5,10-12,16,18H,3,6-9,13-14H2,1H3,(H,29,31)/t18-/m1/s1.

What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide?

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide has a molecular weight of 530.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide is sourced from PubChem (CID 118111220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).