(E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide

C23H24F4N4O5 — CID 159078768

IUPAC(E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)c1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20F4N4O.C4H4O4/c20-15-6-4-14(5-7-15)18(28)24-8-9-26-10-12-27(13-11-26)17-3-1-2-16(25-17)19(21,22)23;5-3(6)1-2-4(7)8/h1-7H,8-13H2,(H,24,28);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKAOYKQZNALPBTP-WLHGVMLRSA-N
MW512.46 g/mol
LogP2.50
Rot. Bonds7

About (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide

(E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 159078768) has the molecular formula C23H24F4N4O5 and a molecular weight of 512.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
PubChem CID159078768
Molecular FormulaC23H24F4N4O5
Molecular Weight512.46 g/mol
Exact Mass512.17
IUPAC Name(E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)c1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20F4N4O.C4H4O4/c20-15-6-4-14(5-7-15)18(28)24-8-9-26-10-12-27(13-11-26)17-3-1-2-16(25-17)19(21,22)23;5-3(6)1-2-4(7)8/h1-7H,8-13H2,(H,24,28);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKAOYKQZNALPBTP-WLHGVMLRSA-N
XLogP2.50
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide 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

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266693
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 44896463
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 44896437
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(phenylcarbamoylamino)benzamide
CID 39052757
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 42266695
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 29195438
N-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]benzamide
CID 10598845
N-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200300
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 10430183
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200423
N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-phenylbenzamide
CID 29196125

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide?
The IUPAC name of (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide (CID 159078768) is (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide is O=C(NCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)c1ccc(F)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide?
The InChIKey is KAOYKQZNALPBTP-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H20F4N4O.C4H4O4/c20-15-6-4-14(5-7-15)18(28)24-8-9-26-10-12-27(13-11-26)17-3-1-2-16(25-17)19(21,22)23;5-3(6)1-2-4(7)8/h1-7H,8-13H2,(H,24,28);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide?
(E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 512.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-fluoro-N-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 159078768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).