(3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione

C20H19F3N2O3 — CID 101384309

IUPAC(3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N(CC(F)(F)F)[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)12-25-17(11-14-6-8-15(26)9-7-14)18(27)24-16(19(25)28)10-13-4-2-1-3-5-13/h1-9,16-17,26H,10-12H2,(H,24,27)/t16-,17-/m0/s1
InChIKeyOSKNMEISDGWAIZ-IRXDYDNUSA-N
MW392.38 g/mol
LogP2.44
Rot. Bonds5

About (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione

(3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione (PubChem CID 101384309) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
PubChem CID101384309
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name(3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N(CC(F)(F)F)[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)12-25-17(11-14-6-8-15(26)9-7-14)18(27)24-16(19(25)28)10-13-4-2-1-3-5-13/h1-9,16-17,26H,10-12H2,(H,24,27)/t16-,17-/m0/s1
InChIKeyOSKNMEISDGWAIZ-IRXDYDNUSA-N
XLogP2.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione with MolForge

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Related Compounds

(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
(6R)-6-benzyl-3-methylidene-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
CID 101467534
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171116511
3-benzyl-6-tert-butyl-1-ethylpiperazine-2,5-dione
CID 64901185
1-benzyl-3-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59324773
3-benzyl-1,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 20676238
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178
(3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 23863736
2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
CID 6950802
(3R,7S,8aS)-7-(benzylamino)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853219

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione (CID 101384309) is (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N(CC(F)(F)F)[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione?
The InChIKey is OSKNMEISDGWAIZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c21-20(22,23)12-25-17(11-14-6-8-15(26)9-7-14)18(27)24-16(19(25)28)10-13-4-2-1-3-5-13/h1-9,16-17,26H,10-12H2,(H,24,27)/t16-,17-/m0/s1.
What are the key properties of (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione?
(3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione has a molecular weight of 392.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione is sourced from PubChem (CID 101384309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).