1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid

C22H24F8N2O5 — CID 134496370

About 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid

1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid (PubChem CID 134496370) has the molecular formula C22H24F8N2O5 and a molecular weight of 548.43 g/mol. Its IUPAC name is 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 134496370
• Molecular Formula: C22H24F8N2O5
• Molecular Weight: 548.43 g/mol
• Exact Mass: 548.16
• IUPAC Name: 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(F)c(F)c2OCC2(C(=O)O)CCCC2)CC1
• InChI: InChI=1S/C22H24F8N2O5/c23-14-4-3-13(16(15(14)24)36-12-20(18(33)34)5-1-2-6-20)11-31-7-9-32(10-8-31)19(35)37-17(21(25,26)27)22(28,29)30/h3-4,17H,1-2,5-12H2,(H,33,34)
• InChIKey: RJILCRLTCCZFDO-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.43
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid (CID 134496370) is 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(F)c(F)c2OCC2(C(=O)O)CCCC2)CC1.

What is the InChIKey of 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid?

The InChIKey is RJILCRLTCCZFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F8N2O5/c23-14-4-3-13(16(15(14)24)36-12-20(18(33)34)5-1-2-6-20)11-31-7-9-32(10-8-31)19(35)37-17(21(25,26)27)22(28,29)30/h3-4,17H,1-2,5-12H2,(H,33,34).

What are the key properties of 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid?

1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 548.43 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 134496370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).