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

C17H17F7N2O5 — CID 146257870

IUPAC2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H17F7N2O5/c18-11-2-1-10(12(7-11)30-9-13(27)28)8-25-3-5-26(6-4-25)15(29)31-14(16(19,20)21)17(22,23)24/h1-2,7,14H,3-6,8-9H2,(H,27,28)
InChIKeyQUBOALAFVAHZBY-UHFFFAOYSA-N
MW462.32 g/mol
LogP3.04
Rot. Bonds6

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

2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 146257870) has the molecular formula C17H17F7N2O5 and a molecular weight of 462.32 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]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID146257870
Molecular FormulaC17H17F7N2O5
Molecular Weight462.32 g/mol
Exact Mass462.10
IUPAC Name2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H17F7N2O5/c18-11-2-1-10(12(7-11)30-9-13(27)28)8-25-3-5-26(6-4-25)15(29)31-14(16(19,20)21)17(22,23)24/h1-2,7,14H,3-6,8-9H2,(H,27,28)
InChIKeyQUBOALAFVAHZBY-UHFFFAOYSA-N
XLogP3.04
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 53.04
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]acetic 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
1-(2-Ethoxy-benzyl)-4-methanesulfonyl-piperazine
CID 644759
N-benzyl-3-(2-fluorophenoxy)-N-methyl-1-propanamine oxalate
CID 2935264
1-Benzyl-4-{2-[3-(trifluoromethyl)phenoxy]ethyl}piperazine oxalate
CID 2977948
1-(2-Methoxybenzyl)-4-[(3-methylphenoxy)acetyl]piperazine
CID 3241688
US10030020, Example 6
CID 132114591
US10093635, Example 54
CID 134496336
US11059822, Example 7
CID 134522181
US11059822, Example 8
CID 134522522
US11059822, Example 19
CID 134522806
US11059822, Example 23
CID 134536242

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]acetic acid?
The IUPAC name of 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid (CID 146257870) is 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic 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]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is QUBOALAFVAHZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F7N2O5/c18-11-2-1-10(12(7-11)30-9-13(27)28)8-25-3-5-26(6-4-25)15(29)31-14(16(19,20)21)17(22,23)24/h1-2,7,14H,3-6,8-9H2,(H,27,28).
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]acetic acid?
2-[5-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 462.32 g/mol, XLogP of 3.04, 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]acetic acid is sourced from PubChem (CID 146257870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).