(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

C21H18F6N2O3 — CID 53299348

IUPAC(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
SMILESO=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F6N2O3/c22-20(23,24)14-7-13(8-15(10-14)21(25,26)27)5-6-29-16(11-28-18(31)19(29)32)9-12-1-3-17(30)4-2-12/h1-4,7-8,10,16,30H,5-6,9,11H2,(H,28,31)/t16-/m1/s1
InChIKeyRKZUNRJXUWKLTP-MRXNPFEDSA-N
MW460.37 g/mol
LogP3.54
Rot. Bonds5

About (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (PubChem CID 53299348) has the molecular formula C21H18F6N2O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
PubChem CID53299348
Molecular FormulaC21H18F6N2O3
Molecular Weight460.37 g/mol
Exact Mass460.12
IUPAC Name(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
SMILESO=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H18F6N2O3/c22-20(23,24)14-7-13(8-15(10-14)21(25,26)27)5-6-29-16(11-28-18(31)19(29)32)9-12-1-3-17(30)4-2-12/h1-4,7-8,10,16,30H,5-6,9,11H2,(H,28,31)/t16-/m1/s1
InChIKeyRKZUNRJXUWKLTP-MRXNPFEDSA-N
XLogP3.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (CID 53299348) is (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is O=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The InChIKey is RKZUNRJXUWKLTP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F6N2O3/c22-20(23,24)14-7-13(8-15(10-14)21(25,26)27)5-6-29-16(11-28-18(31)19(29)32)9-12-1-3-17(30)4-2-12/h1-4,7-8,10,16,30H,5-6,9,11H2,(H,28,31)/t16-/m1/s1.
What are the key properties of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione has a molecular weight of 460.37 g/mol, XLogP of 3.54, 5 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-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 53299348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).