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

C30H29BrF3NO3 — CID 163721496

IUPAC(2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C(Br)=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C30H29BrF3NO3/c1-19-21(11-8-12-23(19)20-9-4-3-5-10-20)16-26(31)24-17-28(38-2)22(15-25(24)30(32,33)34)18-35-14-7-6-13-27(35)29(36)37/h3-5,8-12,15-17,27H,6-7,13-14,18H2,1-2H3,(H,36,37)/b26-16-/t27-/m0/s1
InChIKeyKRZPEHDSXLASQW-NIXSXDNJSA-N
MW588.46 g/mol
LogP8.02
Rot. Bonds7

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

(2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 163721496) has the molecular formula C30H29BrF3NO3 and a molecular weight of 588.46 g/mol. Its IUPAC name is (2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID163721496
Molecular FormulaC30H29BrF3NO3
Molecular Weight588.46 g/mol
Exact Mass587.13
IUPAC Name(2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(/C(Br)=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C30H29BrF3NO3/c1-19-21(11-8-12-23(19)20-9-4-3-5-10-20)16-26(31)24-17-28(38-2)22(15-25(24)30(32,33)34)18-35-14-7-6-13-27(35)29(36)37/h3-5,8-12,15-17,27H,6-7,13-14,18H2,1-2H3,(H,36,37)/b26-16-/t27-/m0/s1
InChIKeyKRZPEHDSXLASQW-NIXSXDNJSA-N
XLogP8.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 163721496) is (2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is COc1cc(/C(Br)=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is KRZPEHDSXLASQW-NIXSXDNJSA-N. The full InChI is InChI=1S/C30H29BrF3NO3/c1-19-21(11-8-12-23(19)20-9-4-3-5-10-20)16-26(31)24-17-28(38-2)22(15-25(24)30(32,33)34)18-35-14-7-6-13-27(35)29(36)37/h3-5,8-12,15-17,27H,6-7,13-14,18H2,1-2H3,(H,36,37)/b26-16-/t27-/m0/s1.
What are the key properties of (2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 588.46 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(Z)-1-bromo-2-(2-methyl-3-phenylphenyl)ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 163721496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).