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

C29H28F3NO2 — CID 163884620

IUPAC(2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(/C=C/c2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C29H28F3NO2/c1-20-22(10-7-11-25(20)23-8-3-2-4-9-23)15-16-24-14-13-21(18-26(24)29(30,31)32)19-33-17-6-5-12-27(33)28(34)35/h2-4,7-11,13-16,18,27H,5-6,12,17,19H2,1H3,(H,34,35)/b16-15+/t27-/m0/s1
InChIKeyPWHAHWLTTQKOGB-VHRAYMLOSA-N
MW479.54 g/mol
LogP7.29
Rot. Bonds6

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

(2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 163884620) has the molecular formula C29H28F3NO2 and a molecular weight of 479.54 g/mol. Its IUPAC name is (2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID163884620
Molecular FormulaC29H28F3NO2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name(2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(/C=C/c2ccc(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C29H28F3NO2/c1-20-22(10-7-11-25(20)23-8-3-2-4-9-23)15-16-24-14-13-21(18-26(24)29(30,31)32)19-33-17-6-5-12-27(33)28(34)35/h2-4,7-11,13-16,18,27H,5-6,12,17,19H2,1H3,(H,34,35)/b16-15+/t27-/m0/s1
InChIKeyPWHAHWLTTQKOGB-VHRAYMLOSA-N
XLogP7.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 163884620) is (2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is 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-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is PWHAHWLTTQKOGB-VHRAYMLOSA-N. The full InChI is InChI=1S/C29H28F3NO2/c1-20-22(10-7-11-25(20)23-8-3-2-4-9-23)15-16-24-14-13-21(18-26(24)29(30,31)32)19-33-17-6-5-12-27(33)28(34)35/h2-4,7-11,13-16,18,27H,5-6,12,17,19H2,1H3,(H,34,35)/b16-15+/t27-/m0/s1.
What are the key properties of (2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 163884620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).