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

C19H21F7N2O5 — CID 146257911

IUPAC2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C19H21F7N2O5/c1-17(2,15(29)30)33-13-9-12(20)4-3-11(13)10-27-5-7-28(8-6-27)16(31)32-14(18(21,22)23)19(24,25)26/h3-4,9,14H,5-8,10H2,1-2H3,(H,29,30)
InChIKeyJCHXFKZGOOXHGB-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.82
Rot. Bonds6

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

2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146257911) has the molecular formula C19H21F7N2O5 and a molecular weight of 490.37 g/mol. Its IUPAC name is 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID146257911
Molecular FormulaC19H21F7N2O5
Molecular Weight490.37 g/mol
Exact Mass490.13
IUPAC Name2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C19H21F7N2O5/c1-17(2,15(29)30)33-13-9-12(20)4-3-11(13)10-27-5-7-28(8-6-27)16(31)32-14(18(21,22)23)19(24,25)26/h3-4,9,14H,5-8,10H2,1-2H3,(H,29,30)
InChIKeyJCHXFKZGOOXHGB-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-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]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
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 23
CID 134536242
US11059822, Example 24
CID 134536333
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 146257911) is 2-[5-fluoro-2-[[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-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cc(F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is JCHXFKZGOOXHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F7N2O5/c1-17(2,15(29)30)33-13-9-12(20)4-3-11(13)10-27-5-7-28(8-6-27)16(31)32-14(18(21,22)23)19(24,25)26/h3-4,9,14H,5-8,10H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[5-fluoro-2-[[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-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146257911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).