5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one

C21H19ClF3NO3 — CID 167549913

IUPAC5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C(CC1CCC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cc(Cl)ccc1O
InChIInChI=1S/C21H19ClF3NO3/c22-15-6-7-18(27)16(10-15)19(28)9-13-5-8-20(29)26(11-13)12-14-3-1-2-4-17(14)21(23,24)25/h1-4,6-7,10,13,27H,5,8-9,11-12H2
InChIKeyCGRDYENOYFWZKQ-UHFFFAOYSA-N
MW425.83 g/mol
LogP5.08
Rot. Bonds5

About 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one

5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one (PubChem CID 167549913) has the molecular formula C21H19ClF3NO3 and a molecular weight of 425.83 g/mol. Its IUPAC name is 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one
PubChem CID167549913
Molecular FormulaC21H19ClF3NO3
Molecular Weight425.83 g/mol
Exact Mass425.10
IUPAC Name5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C(CC1CCC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cc(Cl)ccc1O
InChIInChI=1S/C21H19ClF3NO3/c22-15-6-7-18(27)16(10-15)19(28)9-13-5-8-20(29)26(11-13)12-14-3-1-2-4-17(14)21(23,24)25/h1-4,6-7,10,13,27H,5,8-9,11-12H2
InChIKeyCGRDYENOYFWZKQ-UHFFFAOYSA-N
XLogP5.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.83
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one (CID 167549913) is 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one is O=C(CC1CCC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cc(Cl)ccc1O.
What is the InChIKey of 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The InChIKey is CGRDYENOYFWZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO3/c22-15-6-7-18(27)16(10-15)19(28)9-13-5-8-20(29)26(11-13)12-14-3-1-2-4-17(14)21(23,24)25/h1-4,6-7,10,13,27H,5,8-9,11-12H2.
What are the key properties of 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one has a molecular weight of 425.83 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-2-hydroxyphenyl)-2-oxoethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 167549913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).