N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C26H25F4N3O4S — CID 58873474

About N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873474) has the molecular formula C26H25F4N3O4S and a molecular weight of 551.56 g/mol. Its IUPAC name is N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
• PubChem CID: 58873474
• Molecular Formula: C26H25F4N3O4S
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.15
• IUPAC Name: N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1Cc2ccccc2C1)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C26H25F4N3O4S/c1-15(16-7-9-22(21(27)13-16)33-38(2,35)36)24(34)31-14-19-8-10-23(26(28,29)30)32-25(19)37-20-11-17-5-3-4-6-18(17)12-20/h3-10,13,15,20,33H,11-12,14H2,1-2H3,(H,31,34)
• InChIKey: AJWMPJDGSRZQJW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The IUPAC name of N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873474) is N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

What is the SMILES notation for N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The canonical SMILES for N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1Cc2ccccc2C1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The InChIKey is AJWMPJDGSRZQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O4S/c1-15(16-7-9-22(21(27)13-16)33-38(2,35)36)24(34)31-14-19-8-10-23(26(28,29)30)32-25(19)37-20-11-17-5-3-4-6-18(17)12-20/h3-10,13,15,20,33H,11-12,14H2,1-2H3,(H,31,34).

What are the key properties of N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 551.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).