(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C30H29F4NO3 — CID 167005386

IUPAC(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2CF)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C30H29F4NO3/c1-38-28-17-22(14-13-21-10-7-11-24(25(21)18-31)20-8-3-2-4-9-20)26(30(32,33)34)16-23(28)19-35-15-6-5-12-27(35)29(36)37/h2-4,7-11,13-14,16-17,27H,5-6,12,15,18-19H2,1H3,(H,36,37)/b14-13+/t27-/m0/s1
InChIKeyPMYGAEFEWAWKCB-DEIPZHPTSA-N
MW527.56 g/mol
LogP7.46
Rot. Bonds8

About (2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005386) has the molecular formula C30H29F4NO3 and a molecular weight of 527.56 g/mol. Its IUPAC name is (2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID167005386
Molecular FormulaC30H29F4NO3
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Name(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2CF)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C30H29F4NO3/c1-38-28-17-22(14-13-21-10-7-11-24(25(21)18-31)20-8-3-2-4-9-20)26(30(32,33)34)16-23(28)19-35-15-6-5-12-27(35)29(36)37/h2-4,7-11,13-14,16-17,27H,5-6,12,15,18-19H2,1H3,(H,36,37)/b14-13+/t27-/m0/s1
InChIKeyPMYGAEFEWAWKCB-DEIPZHPTSA-N
XLogP7.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 57.46
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

(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
CID 167005470
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005268
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291055
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 146301661
(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
(2S)-1-[[2-methoxy-4-(2-methyl-3-phenylbenzoyl)oxyphenyl]methyl]piperidine-2-carboxylic acid
CID 177373868
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 167005386) is (2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is COc1cc(/C=C/c2cccc(-c3ccccc3)c2CF)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is PMYGAEFEWAWKCB-DEIPZHPTSA-N. The full InChI is InChI=1S/C30H29F4NO3/c1-38-28-17-22(14-13-21-10-7-11-24(25(21)18-31)20-8-3-2-4-9-20)26(30(32,33)34)16-23(28)19-35-15-6-5-12-27(35)29(36)37/h2-4,7-11,13-14,16-17,27H,5-6,12,15,18-19H2,1H3,(H,36,37)/b14-13+/t27-/m0/s1.
What are the key properties of (2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 527.56 g/mol, XLogP of 7.46, 8 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-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167005386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).