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

C33H35F4NO3 — CID 163617829

IUPAC(2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(/C=C/c2cc(OCCCCF)c(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C33H35F4NO3/c1-23-24(12-9-13-28(23)25-10-3-2-4-11-25)15-16-26-21-31(41-19-8-6-17-34)27(20-29(26)33(35,36)37)22-38-18-7-5-14-30(38)32(39)40/h2-4,9-13,15-16,20-21,30H,5-8,14,17-19,22H2,1H3,(H,39,40)/b16-15+/t30-/m0/s1
InChIKeyHLMNDXLIIUKNLX-OMCKQGILSA-N
MW569.64 g/mol
LogP8.42
Rot. Bonds11

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

(2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 163617829) has the molecular formula C33H35F4NO3 and a molecular weight of 569.64 g/mol. Its IUPAC name is (2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID163617829
Molecular FormulaC33H35F4NO3
Molecular Weight569.64 g/mol
Exact Mass569.26
IUPAC Name(2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(/C=C/c2cc(OCCCCF)c(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C33H35F4NO3/c1-23-24(12-9-13-28(23)25-10-3-2-4-11-25)15-16-26-21-31(41-19-8-6-17-34)27(20-29(26)33(35,36)37)22-38-18-7-5-14-30(38)32(39)40/h2-4,9-13,15-16,20-21,30H,5-8,14,17-19,22H2,1H3,(H,39,40)/b16-15+/t30-/m0/s1
InChIKeyHLMNDXLIIUKNLX-OMCKQGILSA-N
XLogP8.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 163617829) is (2S)-1-[[2-(4-fluorobutoxy)-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-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(/C=C/c2cc(OCCCCF)c(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is HLMNDXLIIUKNLX-OMCKQGILSA-N. The full InChI is InChI=1S/C33H35F4NO3/c1-23-24(12-9-13-28(23)25-10-3-2-4-11-25)15-16-26-21-31(41-19-8-6-17-34)27(20-29(26)33(35,36)37)22-38-18-7-5-14-30(38)32(39)40/h2-4,9-13,15-16,20-21,30H,5-8,14,17-19,22H2,1H3,(H,39,40)/b16-15+/t30-/m0/s1.
What are the key properties of (2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 569.64 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(4-fluorobutoxy)-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 163617829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).