2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid

C20H24F3N3O5 — CID 158787824

IUPAC2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILES[C-]#[N+]c1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C20H24F3N3O5/c1-13(20(21,22)23)30-18(29)26-9-7-25(8-10-26)12-14-5-6-15(24-4)11-16(14)31-19(2,3)17(27)28/h5-6,11,13H,7-10,12H2,1-3H3,(H,27,28)
InChIKeyIRXDMMASJKMWTN-UHFFFAOYSA-N
MW443.42 g/mol
LogP3.68
Rot. Bonds6

About 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 158787824) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID158787824
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILES[C-]#[N+]c1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C20H24F3N3O5/c1-13(20(21,22)23)30-18(29)26-9-7-25(8-10-26)12-14-5-6-15(24-4)11-16(14)31-19(2,3)17(27)28/h5-6,11,13H,7-10,12H2,1-3H3,(H,27,28)
InChIKeyIRXDMMASJKMWTN-UHFFFAOYSA-N
XLogP3.68
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

US11214557, Example 18
CID 146257833
US11214557, Example 2
CID 146257839
US11214557, Example 22
CID 146257845
US11214557, Example 20
CID 146257861
US11214557, Example 3
CID 146257867
US11214557, Example 42
CID 146257870
US11214557, Example 15
CID 146257883
US11214557, Example 19
CID 146257911
US11214557, Example 21
CID 146257915
Tert-butyl 4-[4-cyano-2-fluoro-5-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 67586530
5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 69407236
2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid
CID 146595797

Frequently Asked Questions

What is the IUPAC name of 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 158787824) is 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is [C-]#[N+]c1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is IRXDMMASJKMWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O5/c1-13(20(21,22)23)30-18(29)26-9-7-25(8-10-26)12-14-5-6-15(24-4)11-16(14)31-19(2,3)17(27)28/h5-6,11,13H,7-10,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 443.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 158787824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).