(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid

C21H24F3N3O5 — CID 174235216

IUPAC(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1
InChIInChI=1S/C21H24F3N3O5/c22-21(23,24)16-4-3-15(17(13-16)26-7-1-2-8-26)14-25-9-11-27(12-10-25)20(31)32-19(30)6-5-18(28)29/h3-6,13H,1-2,7-12,14H2,(H,28,29)/b6-5+
InChIKeyJAGQLYGGVUNORS-AATRIKPKSA-N
MW455.43 g/mol
LogP2.73
Rot. Bonds5

About (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid

(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid (PubChem CID 174235216) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
PubChem CID174235216
Molecular FormulaC21H24F3N3O5
Molecular Weight455.43 g/mol
Exact Mass455.17
IUPAC Name(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1
InChIInChI=1S/C21H24F3N3O5/c22-21(23,24)16-4-3-15(17(13-16)26-7-1-2-8-26)14-25-9-11-27(12-10-25)20(31)32-19(30)6-5-18(28)29/h3-6,13H,1-2,7-12,14H2,(H,28,29)/b6-5+
InChIKeyJAGQLYGGVUNORS-AATRIKPKSA-N
XLogP2.73
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
CID 174235215
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 166756567
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
(2S)-1-[1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 138706628
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-(2,2-dihydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 166719256
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride
CID 175732865
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid (CID 174235216) is (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid is O=C(O)/C=C/C(=O)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1.
What is the InChIKey of (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid?
The InChIKey is JAGQLYGGVUNORS-AATRIKPKSA-N. The full InChI is InChI=1S/C21H24F3N3O5/c22-21(23,24)16-4-3-15(17(13-16)26-7-1-2-8-26)14-25-9-11-27(12-10-25)20(31)32-19(30)6-5-18(28)29/h3-6,13H,1-2,7-12,14H2,(H,28,29)/b6-5+.
What are the key properties of (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid?
(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid has a molecular weight of 455.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid is sourced from PubChem (CID 174235216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).