(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid

C28H26ClN3O2 — CID 167005248

IUPAC(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCNC[C@H]1C(=O)O
InChIInChI=1S/C28H26ClN3O2/c1-19-14-22(26(29)15-23(19)18-32-13-12-31-17-27(32)28(33)34)11-10-21-8-5-9-24(25(21)16-30)20-6-3-2-4-7-20/h2-11,14-15,27,31H,12-13,17-18H2,1H3,(H,33,34)/b11-10+/t27-/m0/s1
InChIKeyBDIWSNFCBUITAA-GHUXWVSLSA-N
MW471.99 g/mol
LogP5.22
Rot. Bonds6

About (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid

(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 167005248) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
PubChem CID167005248
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC Name(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
SMILESCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCNC[C@H]1C(=O)O
InChIInChI=1S/C28H26ClN3O2/c1-19-14-22(26(29)15-23(19)18-32-13-12-31-17-27(32)28(33)34)11-10-21-8-5-9-24(25(21)16-30)20-6-3-2-4-7-20/h2-11,14-15,27,31H,12-13,17-18H2,1H3,(H,33,34)/b11-10+/t27-/m0/s1
InChIKeyBDIWSNFCBUITAA-GHUXWVSLSA-N
XLogP5.22
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-carbamoyl-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
CID 167005371
2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170024827
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
2-[(E)-2-[4-[[(3S)-3-(1-hydroxyethenyl)morpholin-4-yl]methyl]-2,5-dimethylphenyl]ethenyl]-6-phenylbenzonitrile
CID 170291014
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
CID 167005550
1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol
CID 170291025
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005268
(2S)-1-[[2-(2-cyano-3-phenylphenyl)-6-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 146475552

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid (CID 167005248) is (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid is Cc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(Cl)cc1CN1CCNC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid?
The InChIKey is BDIWSNFCBUITAA-GHUXWVSLSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c1-19-14-22(26(29)15-23(19)18-32-13-12-31-17-27(32)28(33)34)11-10-21-8-5-9-24(25(21)16-30)20-6-3-2-4-7-20/h2-11,14-15,27,31H,12-13,17-18H2,1H3,(H,33,34)/b11-10+/t27-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid?
(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 471.99 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 167005248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).