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

C19H21F7N2O5 — CID 146257883

IUPAC2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(F)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C19H21F7N2O5/c1-17(2,15(29)30)33-13-11(4-3-5-12(13)20)10-27-6-8-28(9-7-27)16(31)32-14(18(21,22)23)19(24,25)26/h3-5,14H,6-10H2,1-2H3,(H,29,30)
InChIKeyKJIMURHRAXAURD-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.82
Rot. Bonds6

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

2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146257883) has the molecular formula C19H21F7N2O5 and a molecular weight of 490.37 g/mol. Its IUPAC name is 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID146257883
Molecular FormulaC19H21F7N2O5
Molecular Weight490.37 g/mol
Exact Mass490.13
IUPAC Name2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(F)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C19H21F7N2O5/c1-17(2,15(29)30)33-13-11(4-3-5-12(13)20)10-27-6-8-28(9-7-27)16(31)32-14(18(21,22)23)19(24,25)26/h3-5,14H,6-10H2,1-2H3,(H,29,30)
InChIKeyKJIMURHRAXAURD-UHFFFAOYSA-N
XLogP3.82
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2-(2-((4-(2-(4-fluorophenyl)acetyl)-3-methylpiperazin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)acetic acid
CID 51357125
1-(2-Methoxybenzyl)-4-[(3-methylphenoxy)acetyl]piperazine
CID 3241688
US10093635, Example 54
CID 134496336
US11059822, Example 7
CID 134522181
US11059822, Example 19
CID 134522806
US11059822, Example 25
CID 134536368
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 146257883) is 2-[2-fluoro-6-[[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-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1c(F)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is KJIMURHRAXAURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F7N2O5/c1-17(2,15(29)30)33-13-11(4-3-5-12(13)20)10-27-6-8-28(9-7-27)16(31)32-14(18(21,22)23)19(24,25)26/h3-5,14H,6-10H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 490.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146257883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).