6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one

C19H18Cl2F3NO4 — CID 46933479

IUPAC6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1O
InChIInChI=1S/C19H18Cl2F3NO4/c20-9-12-8-15(26)17(27)16(29-12)10-25-5-3-18(28,4-6-25)11-1-2-14(21)13(7-11)19(22,23)24/h1-2,7-8,27-28H,3-6,9-10H2
InChIKeyFUFFCGZSNNEXCN-UHFFFAOYSA-N
MW452.26 g/mol
LogP4.24
Rot. Bonds4

About 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one

6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 46933479) has the molecular formula C19H18Cl2F3NO4 and a molecular weight of 452.26 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID46933479
Molecular FormulaC19H18Cl2F3NO4
Molecular Weight452.26 g/mol
Exact Mass451.06
IUPAC Name6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1O
InChIInChI=1S/C19H18Cl2F3NO4/c20-9-12-8-15(26)17(27)16(29-12)10-25-5-3-18(28,4-6-25)11-1-2-14(21)13(7-11)19(22,23)24/h1-2,7-8,27-28H,3-6,9-10H2
InChIKeyFUFFCGZSNNEXCN-UHFFFAOYSA-N
XLogP4.24
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
CID 46188116
2-[[4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 46188297

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one (CID 46933479) is 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is FUFFCGZSNNEXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3NO4/c20-9-12-8-15(26)17(27)16(29-12)10-25-5-3-18(28,4-6-25)11-1-2-14(21)13(7-11)19(22,23)24/h1-2,7-8,27-28H,3-6,9-10H2.
What are the key properties of 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 452.26 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 46933479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).