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

C22H26F6N2O5 — CID 146257850

IUPAC2-[5-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(C2CC2)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C22H26F6N2O5/c1-20(2,18(31)32)35-16-11-14(13-3-4-13)5-6-15(16)12-29-7-9-30(10-8-29)19(33)34-17(21(23,24)25)22(26,27)28/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,31,32)
InChIKeyPXUWXFARBZYMQT-UHFFFAOYSA-N
MW512.45 g/mol
LogP4.55
Rot. Bonds7

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

2-[5-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146257850) has the molecular formula C22H26F6N2O5 and a molecular weight of 512.45 g/mol. Its IUPAC name is 2-[5-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID146257850
Molecular FormulaC22H26F6N2O5
Molecular Weight512.45 g/mol
Exact Mass512.17
IUPAC Name2-[5-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(C2CC2)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C22H26F6N2O5/c1-20(2,18(31)32)35-16-11-14(13-3-4-13)5-6-15(16)12-29-7-9-30(10-8-29)19(33)34-17(21(23,24)25)22(26,27)28/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,31,32)
InChIKeyPXUWXFARBZYMQT-UHFFFAOYSA-N
XLogP4.55
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-cyclopropyl-2-[[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

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-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-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 146257850) is 2-[5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cc(C2CC2)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-[5-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PXUWXFARBZYMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N2O5/c1-20(2,18(31)32)35-16-11-14(13-3-4-13)5-6-15(16)12-29-7-9-30(10-8-29)19(33)34-17(21(23,24)25)22(26,27)28/h5-6,11,13,17H,3-4,7-10,12H2,1-2H3,(H,31,32).
What are the key properties of 2-[5-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[5-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 512.45 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146257850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).