(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride

C20H26ClF3N2O3 — CID 18456191

IUPAC(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)/C=C/C(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C20H25F3N2O3.ClH/c1-3-16(4-2)24-11-13-25(14-12-24)19(27)10-9-18(26)15-5-7-17(8-6-15)28-20(21,22)23;/h5-10,16H,3-4,11-14H2,1-2H3;1H/b10-9+;
InChIKeyIZYTXNCHWUFSIG-RRABGKBLSA-N
MW434.89 g/mol
LogP4.08
Rot. Bonds7

About (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride

(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride (PubChem CID 18456191) has the molecular formula C20H26ClF3N2O3 and a molecular weight of 434.89 g/mol. Its IUPAC name is (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride
PubChem CID18456191
Molecular FormulaC20H26ClF3N2O3
Molecular Weight434.89 g/mol
Exact Mass434.16
IUPAC Name(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride
SMILESCCC(CC)N1CCN(C(=O)/C=C/C(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C20H25F3N2O3.ClH/c1-3-16(4-2)24-11-13-25(14-12-24)19(27)10-9-18(26)15-5-7-17(8-6-15)28-20(21,22)23;/h5-10,16H,3-4,11-14H2,1-2H3;1H/b10-9+;
InChIKeyIZYTXNCHWUFSIG-RRABGKBLSA-N
XLogP4.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)but-2-ene-1,4-dione
CID 73446604
1-thiomorpholin-4-yl-5,5-bis[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one
CID 91374846
N-butan-2-yl-2-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]acetamide
CID 134043731
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 46399266
ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 177039562
1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587
3-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 91285853
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24945759
(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 8713575
4-(3,4-dichlorophenyl)-1-(4-pentan-3-ylpiperazin-1-yl)but-2-en-1-one
CID 69021126

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride?
The IUPAC name of (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride (CID 18456191) is (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride.
What is the SMILES notation for (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride?
The canonical SMILES for (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride is CCC(CC)N1CCN(C(=O)/C=C/C(=O)c2ccc(OC(F)(F)F)cc2)CC1.Cl.
What is the InChIKey of (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride?
The InChIKey is IZYTXNCHWUFSIG-RRABGKBLSA-N. The full InChI is InChI=1S/C20H25F3N2O3.ClH/c1-3-16(4-2)24-11-13-25(14-12-24)19(27)10-9-18(26)15-5-7-17(8-6-15)28-20(21,22)23;/h5-10,16H,3-4,11-14H2,1-2H3;1H/b10-9+;.
What are the key properties of (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride?
(E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride has a molecular weight of 434.89 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethoxy)phenyl]but-2-ene-1,4-dione;hydrochloride is sourced from PubChem (CID 18456191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).