2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid

C20H21F6N3O5 — CID 146257841

IUPAC2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(C#N)cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1)C(=O)O
InChIInChI=1S/C20H21F6N3O5/c1-18(2,16(30)31)34-14-8-12(10-27)7-13(9-14)11-28-3-5-29(6-4-28)17(32)33-15(19(21,22)23)20(24,25)26/h7-9,15H,3-6,11H2,1-2H3,(H,30,31)
InChIKeyPFARDAQMLJGPOL-UHFFFAOYSA-N
MW497.39 g/mol
LogP3.55
Rot. Bonds6

About 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146257841) has the molecular formula C20H21F6N3O5 and a molecular weight of 497.39 g/mol. Its IUPAC name is 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID146257841
Molecular FormulaC20H21F6N3O5
Molecular Weight497.39 g/mol
Exact Mass497.14
IUPAC Name2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(C#N)cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1)C(=O)O
InChIInChI=1S/C20H21F6N3O5/c1-18(2,16(30)31)34-14-8-12(10-27)7-13(9-14)11-28-3-5-29(6-4-28)17(32)33-15(19(21,22)23)20(24,25)26/h7-9,15H,3-6,11H2,1-2H3,(H,30,31)
InChIKeyPFARDAQMLJGPOL-UHFFFAOYSA-N
XLogP3.55
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 146257841) is 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cc(C#N)cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1)C(=O)O.
What is the InChIKey of 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PFARDAQMLJGPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O5/c1-18(2,16(30)31)34-14-8-12(10-27)7-13(9-14)11-28-3-5-29(6-4-28)17(32)33-15(19(21,22)23)20(24,25)26/h7-9,15H,3-6,11H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 497.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146257841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).