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

C30H30F3NO3 — CID 167005277

IUPAC(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C30H30F3NO3/c1-20-21(11-8-12-25(20)22-9-4-3-5-10-22)14-15-23-18-28(37-2)24(17-26(23)30(31,32)33)19-34-16-7-6-13-27(34)29(35)36/h3-5,8-12,14-15,17-18,27H,6-7,13,16,19H2,1-2H3,(H,35,36)/b15-14+/t27-/m0/s1
InChIKeyOMRMLTBTDTUNFN-RTHBMQBDSA-N
MW509.57 g/mol
LogP7.30
Rot. Bonds7

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

(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005277) has the molecular formula C30H30F3NO3 and a molecular weight of 509.57 g/mol. Its IUPAC name is (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID167005277
Molecular FormulaC30H30F3NO3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C30H30F3NO3/c1-20-21(11-8-12-25(20)22-9-4-3-5-10-22)14-15-23-18-28(37-2)24(17-26(23)30(31,32)33)19-34-16-7-6-13-27(34)29(35)36/h3-5,8-12,14-15,17-18,27H,6-7,13,16,19H2,1-2H3,(H,35,36)/b15-14+/t27-/m0/s1
InChIKeyOMRMLTBTDTUNFN-RTHBMQBDSA-N
XLogP7.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-carboxylic acid?
The IUPAC name of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 167005277) is (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is OMRMLTBTDTUNFN-RTHBMQBDSA-N. The full InChI is InChI=1S/C30H30F3NO3/c1-20-21(11-8-12-25(20)22-9-4-3-5-10-22)14-15-23-18-28(37-2)24(17-26(23)30(31,32)33)19-34-16-7-6-13-27(34)29(35)36/h3-5,8-12,14-15,17-18,27H,6-7,13,16,19H2,1-2H3,(H,35,36)/b15-14+/t27-/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-carboxylic acid?
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 509.57 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 167005277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).