1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C21H21F3N2O2 — CID 121245273

IUPAC1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2O)CC1
InChIInChI=1S/C21H21F3N2O2/c1-2-20(28)26-11-9-25(10-12-26)14-16-8-7-15(13-19(16)27)17-5-3-4-6-18(17)21(22,23)24/h2-8,13,27H,1,9-12,14H2
InChIKeyZWRDAVZPAVKMDU-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.91
Rot. Bonds4

About 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 121245273) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID121245273
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2O)CC1
InChIInChI=1S/C21H21F3N2O2/c1-2-20(28)26-11-9-25(10-12-26)14-16-8-7-15(13-19(16)27)17-5-3-4-6-18(17)21(22,23)24/h2-8,13,27H,1,9-12,14H2
InChIKeyZWRDAVZPAVKMDU-UHFFFAOYSA-N
XLogP3.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134625865
[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
CID 174521766
1,3-dihydroisoindol-2-yl-[2-hydroxy-5-[2-(trifluoromethyl)phenyl]phenyl]methanone
CID 15942235
1-(4-phenylphenyl)-4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butane-1,4-dione
CID 58156443
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366
[2-fluoro-5-[2-(trifluoromethyl)phenyl]phenyl]methanol
CID 134628152
2-methyl-4-[2-(trifluoromethyl)phenyl]phenol
CID 53219065
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947
(4-methylpyrazol-1-yl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 130187640
1,2-difluoro-4-[2-(trifluoromethyl)phenyl]benzene
CID 91807915
1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-methoxyethanone
CID 84593093

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 121245273) is 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(Cc2ccc(-c3ccccc3C(F)(F)F)cc2O)CC1.
What is the InChIKey of 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZWRDAVZPAVKMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-2-20(28)26-11-9-25(10-12-26)14-16-8-7-15(13-19(16)27)17-5-3-4-6-18(17)21(22,23)24/h2-8,13,27H,1,9-12,14H2.
What are the key properties of 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 390.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121245273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).