6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one

C18H18ClF3N2O3 — CID 71591754

IUPAC6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C18H18ClF3N2O3/c19-10-14-9-15(25)17(26)16(27-14)11-23-5-7-24(8-6-23)13-3-1-12(2-4-13)18(20,21)22/h1-4,9,26H,5-8,10-11H2
InChIKeyGQBZKLIASIUGHE-UHFFFAOYSA-N
MW402.80 g/mol
LogP3.43
Rot. Bonds4

About 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one

6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 71591754) has the molecular formula C18H18ClF3N2O3 and a molecular weight of 402.80 g/mol. Its IUPAC name is 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID71591754
Molecular FormulaC18H18ClF3N2O3
Molecular Weight402.80 g/mol
Exact Mass402.10
IUPAC Name6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1O
InChIInChI=1S/C18H18ClF3N2O3/c19-10-14-9-15(25)17(26)16(27-14)11-23-5-7-24(8-6-23)13-3-1-12(2-4-13)18(20,21)22/h1-4,9,26H,5-8,10-11H2
InChIKeyGQBZKLIASIUGHE-UHFFFAOYSA-N
XLogP3.43
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-4H-pyran-4-one
CID 1478125
6-(Chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 46912218
6-Chloromethyl-2-[4-(4-fluorobenzyl)piperazin-1-ylmethyl]-3-hydroxy-4H-pyran-4-one
CID 46933337
6-(Chloromethyl)-3-hydroxy-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 71661059
6-(Chloromethyl)-3-hydroxy-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 72194355
2-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 11290109
3-Hydroxy-6-methyl-2-[4-(3-trifluoromethylphenyl)piperazin-1-ylmethyl]-4H-pyran-4-one
CID 11372074
2-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 11738651
6-(Chloromethyl)-3-hydroxy-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one
CID 24905371
6-(Chloromethyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxy-pyran-4-one
CID 71591755
6-(Chloromethyl)-3-hydroxy-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 71661058
6-(Chloromethyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73347427

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one (CID 71591754) is 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CCl)oc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is GQBZKLIASIUGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3/c19-10-14-9-15(25)17(26)16(27-14)11-23-5-7-24(8-6-23)13-3-1-12(2-4-13)18(20,21)22/h1-4,9,26H,5-8,10-11H2.
What are the key properties of 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one?
6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 402.80 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-hydroxy-2-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 71591754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).