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

C29H25F3N2O2 — CID 167005557

IUPAC(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1c(/C=C/c2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C29H25F3N2O2/c30-29(31,32)26-17-20(19-34-16-5-4-11-27(34)28(35)36)12-13-23(26)15-14-22-9-6-10-24(25(22)18-33)21-7-2-1-3-8-21/h1-3,6-10,12-15,17,27H,4-5,11,16,19H2,(H,35,36)/b15-14+/t27-/m0/s1
InChIKeyPAAUGUKJKPMTRF-RTHBMQBDSA-N
MW490.53 g/mol
LogP6.85
Rot. Bonds6

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

(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005557) has the molecular formula C29H25F3N2O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID167005557
Molecular FormulaC29H25F3N2O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#Cc1c(/C=C/c2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C29H25F3N2O2/c30-29(31,32)26-17-20(19-34-16-5-4-11-27(34)28(35)36)12-13-23(26)15-14-22-9-6-10-24(25(22)18-33)21-7-2-1-3-8-21/h1-3,6-10,12-15,17,27H,4-5,11,16,19H2,(H,35,36)/b15-14+/t27-/m0/s1
InChIKeyPAAUGUKJKPMTRF-RTHBMQBDSA-N
XLogP6.85
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608
6-[(4-Fluorophenyl)(4-methyl-1-piperidinyl)methyl]-a-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-acetic acid
CID 68414868
(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71449241
2-[4-[(4-Fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 71451038
2-[4-[(3,4-Difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71451039
2-[4-[(4-Methylpiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71461773
2-[4-[(4-Fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71461774
2-[4-[(4-Fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 68412043
2-[4-[(4-Fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 71452856
1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606842
(S,E)-1-(4-(2-(2-Methyl-[1,1'-biphenyl]-3-yl)vinyl)-3-trifluoromethylbenzyl)piperidine-2-carboxylic acid
CID 163884620

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 167005557) is (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is N#Cc1c(/C=C/c2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is PAAUGUKJKPMTRF-RTHBMQBDSA-N. The full InChI is InChI=1S/C29H25F3N2O2/c30-29(31,32)26-17-20(19-34-16-5-4-11-27(34)28(35)36)12-13-23(26)15-14-22-9-6-10-24(25(22)18-33)21-7-2-1-3-8-21/h1-3,6-10,12-15,17,27H,4-5,11,16,19H2,(H,35,36)/b15-14+/t27-/m0/s1.
What are the key properties of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 490.53 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167005557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).