(2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

C28H25ClN2O2 — CID 167005374

IUPAC(2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1c(/C=C/c2ccc(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C28H25ClN2O2/c29-26-17-20(19-31-16-5-4-11-27(31)28(32)33)12-13-23(26)15-14-22-9-6-10-24(25(22)18-30)21-7-2-1-3-8-21/h1-3,6-10,12-15,17,27H,4-5,11,16,19H2,(H,32,33)/b15-14+/t27-/m0/s1
InChIKeyJEBGPFJJIHIDOB-RTHBMQBDSA-N
MW456.97 g/mol
LogP6.49
Rot. Bonds6

About (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005374) has the molecular formula C28H25ClN2O2 and a molecular weight of 456.97 g/mol. Its IUPAC name is (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID167005374
Molecular FormulaC28H25ClN2O2
Molecular Weight456.97 g/mol
Exact Mass456.16
IUPAC Name(2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1c(/C=C/c2ccc(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C28H25ClN2O2/c29-26-17-20(19-31-16-5-4-11-27(31)28(32)33)12-13-23(26)15-14-22-9-6-10-24(25(22)18-30)21-7-2-1-3-8-21/h1-3,6-10,12-15,17,27H,4-5,11,16,19H2,(H,32,33)/b15-14+/t27-/m0/s1
InChIKeyJEBGPFJJIHIDOB-RTHBMQBDSA-N
XLogP6.49
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 167005374) is (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is N#Cc1c(/C=C/c2ccc(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is JEBGPFJJIHIDOB-RTHBMQBDSA-N. The full InChI is InChI=1S/C28H25ClN2O2/c29-26-17-20(19-31-16-5-4-11-27(31)28(32)33)12-13-23(26)15-14-22-9-6-10-24(25(22)18-30)21-7-2-1-3-8-21/h1-3,6-10,12-15,17,27H,4-5,11,16,19H2,(H,32,33)/b15-14+/t27-/m0/s1.
What are the key properties of (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 456.97 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167005374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).