(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione

C16H16F6N2O3 — CID 16745906

IUPAC(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
SMILESCC(O)[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N2O3/c1-8(25)12-7-23-13(26)14(27)24(12)3-2-9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,8,12,25H,2-3,7H2,1H3,(H,23,26)/t8?,12-/m1/s1
InChIKeyCKTCGCUEPNBSDY-LESKNEHBSA-N
MW398.30 g/mol
LogP1.97
Rot. Bonds4

About (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione

(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione (PubChem CID 16745906) has the molecular formula C16H16F6N2O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
PubChem CID16745906
Molecular FormulaC16H16F6N2O3
Molecular Weight398.30 g/mol
Exact Mass398.11
IUPAC Name(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
SMILESCC(O)[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N2O3/c1-8(25)12-7-23-13(26)14(27)24(12)3-2-9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,8,12,25H,2-3,7H2,1H3,(H,23,26)/t8?,12-/m1/s1
InChIKeyCKTCGCUEPNBSDY-LESKNEHBSA-N
XLogP1.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione
CID 53299357
3,3,3-trifluoro-N-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]-2,2-dimethylpropanamide
CID 121313654
(6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
CID 16745890
(6S)-6-(4-aminobutyl)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione
CID 16745907
1-[(2R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazin-2-yl]ethanol
CID 23641160
(6R)-6-(1-hydroxyethyl)-1-[(1-phenylcyclopropyl)methyl]piperazine-2,3-dione
CID 16745889
(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione
CID 16745903
(2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide
CID 23586204
Ketone, (alpha-methyl-m-trifluoromethylphenethylaminomethyl) piperidino
CID 52374
(6R)-6-(1-hydroxyethyl)-1-(2-naphthalen-1-ylethyl)piperazine-2,3-dione
CID 16745905
(3S,6S)-3-benzyl-6-[(1S)-1-hydroxyethyl]piperazine-2,5-dione
CID 44398538
(6S)-6-benzyl-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]piperazine-2,3-dione
CID 53299339

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
The IUPAC name of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione (CID 16745906) is (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione.
What is the SMILES notation for (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
The canonical SMILES for (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione is CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
The InChIKey is CKTCGCUEPNBSDY-LESKNEHBSA-N. The full InChI is InChI=1S/C16H16F6N2O3/c1-8(25)12-7-23-13(26)14(27)24(12)3-2-9-4-10(15(17,18)19)6-11(5-9)16(20,21)22/h4-6,8,12,25H,2-3,7H2,1H3,(H,23,26)/t8?,12-/m1/s1.
What are the key properties of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione has a molecular weight of 398.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione is sourced from PubChem (CID 16745906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).