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

C20H24F6N2O5 — CID 146257915

IUPAC2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1OC(C)(C)C(=O)O
InChIInChI=1S/C20H24F6N2O5/c1-12-5-4-6-13(14(12)33-18(2,3)16(29)30)11-27-7-9-28(10-8-27)17(31)32-15(19(21,22)23)20(24,25)26/h4-6,15H,7-11H2,1-3H3,(H,29,30)
InChIKeyYQYBHROEAVQTCC-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.98
Rot. Bonds6

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

2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-2-methylpropanoic acid (PubChem CID 146257915) has the molecular formula C20H24F6N2O5 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-2-methylpropanoic acid
PubChem CID146257915
Molecular FormulaC20H24F6N2O5
Molecular Weight486.41 g/mol
Exact Mass486.16
IUPAC Name2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1OC(C)(C)C(=O)O
InChIInChI=1S/C20H24F6N2O5/c1-12-5-4-6-13(14(12)33-18(2,3)16(29)30)11-27-7-9-28(10-8-27)17(31)32-15(19(21,22)23)20(24,25)26/h4-6,15H,7-11H2,1-3H3,(H,29,30)
InChIKeyYQYBHROEAVQTCC-UHFFFAOYSA-N
XLogP3.98
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.98
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-methylphenoxy]-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 2
CID 146257839
US11214557, Example 9
CID 146257841
US11214557, Example 22
CID 146257845
US11214557, Example 17
CID 146257846
US11214557, Example 7
CID 146257850

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-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-2-methylpropanoic acid (CID 146257915) is 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-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-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-2-methylpropanoic acid is Cc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1OC(C)(C)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-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is YQYBHROEAVQTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N2O5/c1-12-5-4-6-13(14(12)33-18(2,3)16(29)30)11-27-7-9-28(10-8-27)17(31)32-15(19(21,22)23)20(24,25)26/h4-6,15H,7-11H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-2-methylpropanoic acid?
2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 486.41 g/mol, XLogP of 3.98, 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-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146257915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).