2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid

C20H21F9N2O5 — CID 146257839

IUPAC2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C20H21F9N2O5/c1-17(2,15(32)33)36-13-11(4-3-5-12(13)18(21,22)23)10-30-6-8-31(9-7-30)16(34)35-14(19(24,25)26)20(27,28)29/h3-5,14H,6-10H2,1-2H3,(H,32,33)
InChIKeyRIAPDWFAAVMETI-UHFFFAOYSA-N
MW540.38 g/mol
LogP4.69
Rot. Bonds6

About 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid

2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid (PubChem CID 146257839) has the molecular formula C20H21F9N2O5 and a molecular weight of 540.38 g/mol. Its IUPAC name is 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
PubChem CID146257839
Molecular FormulaC20H21F9N2O5
Molecular Weight540.38 g/mol
Exact Mass540.13
IUPAC Name2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C20H21F9N2O5/c1-17(2,15(32)33)36-13-11(4-3-5-12(13)18(21,22)23)10-30-6-8-31(9-7-30)16(34)35-14(19(24,25)26)20(27,28)29/h3-5,14H,6-10H2,1-2H3,(H,32,33)
InChIKeyRIAPDWFAAVMETI-UHFFFAOYSA-N
XLogP4.69
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.38
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

(S)-2-(2-((4-(2-(4-fluorophenyl)acetyl)-3-methylpiperazin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)acetic acid
CID 51357125
2-(2-((4-Benzoylpiperazin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)acetic acid
CID 11539052
US10093635, Example 54
CID 134496336
US11059822, Example 7
CID 134522181
US11059822, Example 19
CID 134522806
US11214557, Example 18
CID 146257833
US11214557, Example 41
CID 146257836
US11214557, Example 9
CID 146257841
US11214557, Example 22
CID 146257845
US11214557, Example 17
CID 146257846
US11214557, Example 7
CID 146257850
US11214557, Example 43
CID 146257856

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid (CID 146257839) is 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid is CC(C)(Oc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
The InChIKey is RIAPDWFAAVMETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F9N2O5/c1-17(2,15(32)33)36-13-11(4-3-5-12(13)18(21,22)23)10-30-6-8-31(9-7-30)16(34)35-14(19(24,25)26)20(27,28)29/h3-5,14H,6-10H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid?
2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid has a molecular weight of 540.38 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146257839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).