(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide

C19H24F3N3O5 — CID 15942812

IUPAC(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H20F3N3O.C4H4O4/c1-12(22)19-5-6-20-7-9-21(10-8-20)14-4-2-3-13(11-14)15(16,17)18;5-3(6)1-2-4(7)8/h2-4,11H,5-10H2,1H3,(H,19,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCKJJFJVADCTDRB-BTJKTKAUSA-N
MW431.41 g/mol
LogP1.68
Rot. Bonds6

About (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide

(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 15942812) has the molecular formula C19H24F3N3O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
PubChem CID15942812
Molecular FormulaC19H24F3N3O5
Molecular Weight431.41 g/mol
Exact Mass431.17
IUPAC Name(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H20F3N3O.C4H4O4/c1-12(22)19-5-6-20-7-9-21(10-8-20)14-4-2-3-13(11-14)15(16,17)18;5-3(6)1-2-4(7)8/h2-4,11H,5-10H2,1H3,(H,19,22);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCKJJFJVADCTDRB-BTJKTKAUSA-N
XLogP1.68
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
(E)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 30885120
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
3,4-dichloro-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide
CID 162364737
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride
CID 70555088
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate
CID 55683557
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide (CID 15942812) is (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide is CC(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide?
The InChIKey is CKJJFJVADCTDRB-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H20F3N3O.C4H4O4/c1-12(22)19-5-6-20-7-9-21(10-8-20)14-4-2-3-13(11-14)15(16,17)18;5-3(6)1-2-4(7)8/h2-4,11H,5-10H2,1H3,(H,19,22);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide?
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 431.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 15942812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).