(3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione

C20H21FN2O3 — CID 57194490

IUPAC(3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione
SMILESC[C@@H]1NC(=O)[C@@H](COCc2ccccc2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H21FN2O3/c1-14-20(25)23(11-15-7-9-17(21)10-8-15)18(19(24)22-14)13-26-12-16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,22,24)/t14-,18+/m0/s1
InChIKeyXEFILUOXQKZKHI-KBXCAEBGSA-N
MW356.40 g/mol
LogP2.26
Rot. Bonds6

About (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione

(3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione (PubChem CID 57194490) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione
PubChem CID57194490
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione
SMILESC[C@@H]1NC(=O)[C@@H](COCc2ccccc2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H21FN2O3/c1-14-20(25)23(11-15-7-9-17(21)10-8-15)18(19(24)22-14)13-26-12-16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,22,24)/t14-,18+/m0/s1
InChIKeyXEFILUOXQKZKHI-KBXCAEBGSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione with MolForge

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Related Compounds

(6R)-1-benzyl-3-(phenylmethoxymethyl)-6-prop-2-enylpiperazine-2,5-dione
CID 138547119
(3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione
CID 57100090
6-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64872498
1-[(3,5-difluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
CID 105410252
1-[(4-chlorophenyl)methyl]-3-methyl-6-propylpiperazine-2,5-dione
CID 64874078
3-cyclopropyl-6-ethyl-1-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 64885620
(2S,5S)-1-[(4-fluorophenyl)methyl]-2-methyl-5-(phenylmethoxymethyl)piperazine
CID 58683736
1-[(3-bromo-5-fluorophenyl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
CID 79711880
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178
N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-9-(phenylmethoxymethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686290
1-[2-(3-fluorophenyl)ethyl]-3,6-dimethylpiperazine-2,5-dione
CID 64960861
6-cyclopropyl-1-[(4-iodophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 65490977

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione (CID 57194490) is (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione is C[C@@H]1NC(=O)[C@@H](COCc2ccccc2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione?
The InChIKey is XEFILUOXQKZKHI-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-14-20(25)23(11-15-7-9-17(21)10-8-15)18(19(24)22-14)13-26-12-16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,22,24)/t14-,18+/m0/s1.
What are the key properties of (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione?
(3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione has a molecular weight of 356.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[(4-fluorophenyl)methyl]-3-methyl-6-(phenylmethoxymethyl)piperazine-2,5-dione is sourced from PubChem (CID 57194490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).