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

C30H30F3NO2 — CID 167005470

IUPAC(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C=O
InChIInChI=1S/C30H30F3NO2/c1-21-22(11-8-13-27(21)23-9-4-3-5-10-23)14-15-24-18-29(36-2)25(17-28(24)30(31,32)33)19-34-16-7-6-12-26(34)20-35/h3-5,8-11,13-15,17-18,20,26H,6-7,12,16,19H2,1-2H3/b15-14+/t26-/m0/s1
InChIKeyDBXSRTTZBJQJRD-BOMYWPOKSA-N
MW493.57 g/mol
LogP7.41
Rot. Bonds7

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

(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde (PubChem CID 167005470) has the molecular formula C30H30F3NO2 and a molecular weight of 493.57 g/mol. Its IUPAC name is (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
PubChem CID167005470
Molecular FormulaC30H30F3NO2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C=O
InChIInChI=1S/C30H30F3NO2/c1-21-22(11-8-13-27(21)23-9-4-3-5-10-23)14-15-24-18-29(36-2)25(17-28(24)30(31,32)33)19-34-16-7-6-12-26(34)20-35/h3-5,8-11,13-15,17-18,20,26H,6-7,12,16,19H2,1-2H3/b15-14+/t26-/m0/s1
InChIKeyDBXSRTTZBJQJRD-BOMYWPOKSA-N
XLogP7.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291055
3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine
CID 170029760
(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-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 170026935
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-2-carbaldehyde
CID 62654782
1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291077
(3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 155308540
1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 166891873
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170028335

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde (CID 167005470) is (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde is COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde?
The InChIKey is DBXSRTTZBJQJRD-BOMYWPOKSA-N. The full InChI is InChI=1S/C30H30F3NO2/c1-21-22(11-8-13-27(21)23-9-4-3-5-10-23)14-15-24-18-29(36-2)25(17-28(24)30(31,32)33)19-34-16-7-6-12-26(34)20-35/h3-5,8-11,13-15,17-18,20,26H,6-7,12,16,19H2,1-2H3/b15-14+/t26-/m0/s1.
What are the key properties of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde?
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde has a molecular weight of 493.57 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 167005470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).