(4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid

C23H26F3N3O3 — CID 88608475

IUPAC(4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid
SMILESO=C(O)CC/C(=N/O)c1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)19-2-1-3-20(16-19)29-14-12-28(13-15-29)11-10-17-4-6-18(7-5-17)21(27-32)8-9-22(30)31/h1-7,16,32H,8-15H2,(H,30,31)/b27-21-
InChIKeySRIQMOLARLUFQO-MEFGMAGPSA-N
MW449.47 g/mol
LogP4.11
Rot. Bonds8

About (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid

(4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid (PubChem CID 88608475) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid
PubChem CID88608475
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name(4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid
SMILESO=C(O)CC/C(=N/O)c1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)19-2-1-3-20(16-19)29-14-12-28(13-15-29)11-10-17-4-6-18(7-5-17)21(27-32)8-9-22(30)31/h1-7,16,32H,8-15H2,(H,30,31)/b27-21-
InChIKeySRIQMOLARLUFQO-MEFGMAGPSA-N
XLogP4.11
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone
CID 70606951
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
butanedioic acid;3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one
CID 67438820
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
4-[4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]phenyl]-4-oxobutanoic acid
CID 14423689
6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10645076
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351
N-[2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
CID 91471972

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid?
The IUPAC name of (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid (CID 88608475) is (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid.
What is the SMILES notation for (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid?
The canonical SMILES for (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid is O=C(O)CC/C(=N/O)c1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid?
The InChIKey is SRIQMOLARLUFQO-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-23(25,26)19-2-1-3-20(16-19)29-14-12-28(13-15-29)11-10-17-4-6-18(7-5-17)21(27-32)8-9-22(30)31/h1-7,16,32H,8-15H2,(H,30,31)/b27-21-.
What are the key properties of (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid?
(4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid has a molecular weight of 449.47 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hydroxyimino-4-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]butanoic acid is sourced from PubChem (CID 88608475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).