(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid

C19H19F9N2O5 — CID 146257877

IUPAC(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C19H19F9N2O5/c1-10(14(31)32)34-13-8-12(17(20,21)22)3-2-11(13)9-29-4-6-30(7-5-29)16(33)35-15(18(23,24)25)19(26,27)28/h2-3,8,10,15H,4-7,9H2,1H3,(H,31,32)/t10-/m1/s1
InChIKeyFHWWFKATXKTEMS-SNVBAGLBSA-N
MW526.35 g/mol
LogP4.30
Rot. Bonds6

About (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid

(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 146257877) has the molecular formula C19H19F9N2O5 and a molecular weight of 526.35 g/mol. Its IUPAC name is (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID146257877
Molecular FormulaC19H19F9N2O5
Molecular Weight526.35 g/mol
Exact Mass526.12
IUPAC Name(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C19H19F9N2O5/c1-10(14(31)32)34-13-8-12(17(20,21)22)3-2-11(13)9-29-4-6-30(7-5-29)16(33)35-15(18(23,24)25)19(26,27)28/h2-3,8,10,15H,4-7,9H2,1H3,(H,31,32)/t10-/m1/s1
InChIKeyFHWWFKATXKTEMS-SNVBAGLBSA-N
XLogP4.30
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(2-Methoxybenzyl)-4-[(3-methylphenoxy)acetyl]piperazine
CID 3241688
US10030020, Example 167
CID 132114648
US10093635, Example 54
CID 134496336
US11059822, Example 7
CID 134522181
US11059822, Example 19
CID 134522806
US11059822, Example 22
CID 134536241
US11059822, Example 9
CID 134536335
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 (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid (CID 146257877) is (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid is C[C@@H](Oc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is FHWWFKATXKTEMS-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19F9N2O5/c1-10(14(31)32)34-13-8-12(17(20,21)22)3-2-11(13)9-29-4-6-30(7-5-29)16(33)35-15(18(23,24)25)19(26,27)28/h2-3,8,10,15H,4-7,9H2,1H3,(H,31,32)/t10-/m1/s1.
What are the key properties of (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 526.35 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 146257877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).