(5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid

C21H28F2N2O3 — CID 66865482

IUPAC(5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid
SMILESC=CC(N1C(=O)C(C)(C)N(C(=O)O)C[C@@]1(C)c1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C21H28F2N2O3/c1-8-16(19(2,3)4)25-17(26)20(5,6)24(18(27)28)12-21(25,7)13-9-14(22)11-15(23)10-13/h8-11,16H,1,12H2,2-7H3,(H,27,28)/t16?,21-/m0/s1
InChIKeyKVLRQPVVJFDMOA-MRNPHLECSA-N
MW394.46 g/mol
LogP4.38
Rot. Bonds3

About (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid

(5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid (PubChem CID 66865482) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid
PubChem CID66865482
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Name(5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid
SMILESC=CC(N1C(=O)C(C)(C)N(C(=O)O)C[C@@]1(C)c1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C21H28F2N2O3/c1-8-16(19(2,3)4)25-17(26)20(5,6)24(18(27)28)12-21(25,7)13-9-14(22)11-15(23)10-13/h8-11,16H,1,12H2,2-7H3,(H,27,28)/t16?,21-/m0/s1
InChIKeyKVLRQPVVJFDMOA-MRNPHLECSA-N
XLogP4.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cycloheptyl-3-(2-fluorophenyl)-4-isopropylpiperazine-2,5-dione
CID 3244804
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-acetamide
CID 44404544
N,N-Diethyl-2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-acetamide
CID 44404545
4-Sec-butyl-1-cycloheptyl-3-(2-fluorophenyl)piperazine-2,5-dione
CID 3292143
US11214540, Example 81
CID 142475084
US11214540, Example 56
CID 155139247
2-[4-Acetylamino-4-(3-fluoro-phenyl)-piperidin-1-yl]-N-cyclohexyl-acetamide
CID 647937
2-[4-Acetylamino-4-(3-fluoro-phenyl)-piperidin-1-yl]-N-isopropyl-acetamide
CID 1444042
1-Acetyl-4-[bis(4-fluorophenyl)methyl]piperazine
CID 4792808
(6S)-4-(2,2-dimethylpropanoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600665
(6S)-4-[(2S)-2-methylbutanoyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600931

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid (CID 66865482) is (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid is C=CC(N1C(=O)C(C)(C)N(C(=O)O)C[C@@]1(C)c1cc(F)cc(F)c1)C(C)(C)C.
What is the InChIKey of (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid?
The InChIKey is KVLRQPVVJFDMOA-MRNPHLECSA-N. The full InChI is InChI=1S/C21H28F2N2O3/c1-8-16(19(2,3)4)25-17(26)20(5,6)24(18(27)28)12-21(25,7)13-9-14(22)11-15(23)10-13/h8-11,16H,1,12H2,2-7H3,(H,27,28)/t16?,21-/m0/s1.
What are the key properties of (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid?
(5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid has a molecular weight of 394.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3,5-difluorophenyl)-4-(4,4-dimethylpent-1-en-3-yl)-2,2,5-trimethyl-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 66865482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).