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

C35H32F3IN2O3 — CID 163533800

IUPAC(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(/C=C/c2cc(OCc3cncc(I)c3)c(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C35H32F3IN2O3/c1-23-25(10-7-11-30(23)26-8-3-2-4-9-26)13-14-27-18-33(44-22-24-16-29(39)20-40-19-24)28(17-31(27)35(36,37)38)21-41-15-6-5-12-32(41)34(42)43/h2-4,7-11,13-14,16-20,32H,5-6,12,15,21-22H2,1H3,(H,42,43)/b14-13+/t32-/m0/s1
InChIKeyDVFPFOJQIFIMIZ-NMBMSHOTSA-N
MW712.55 g/mol
LogP8.87
Rot. Bonds9

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

(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 163533800) has the molecular formula C35H32F3IN2O3 and a molecular weight of 712.55 g/mol. Its IUPAC name is (2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID163533800
Molecular FormulaC35H32F3IN2O3
Molecular Weight712.55 g/mol
Exact Mass712.14
IUPAC Name(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(/C=C/c2cc(OCc3cncc(I)c3)c(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C35H32F3IN2O3/c1-23-25(10-7-11-30(23)26-8-3-2-4-9-26)13-14-27-18-33(44-22-24-16-29(39)20-40-19-24)28(17-31(27)35(36,37)38)21-41-15-6-5-12-32(41)34(42)43/h2-4,7-11,13-14,16-20,32H,5-6,12,15,21-22H2,1H3,(H,42,43)/b14-13+/t32-/m0/s1
InChIKeyDVFPFOJQIFIMIZ-NMBMSHOTSA-N
XLogP8.87
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.55
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 163533800) is (2S)-1-[[2-[(5-iodo-3-pyridinyl)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-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(/C=C/c2cc(OCc3cncc(I)c3)c(CN3CCCC[C@H]3C(=O)O)cc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DVFPFOJQIFIMIZ-NMBMSHOTSA-N. The full InChI is InChI=1S/C35H32F3IN2O3/c1-23-25(10-7-11-30(23)26-8-3-2-4-9-26)13-14-27-18-33(44-22-24-16-29(39)20-40-19-24)28(17-31(27)35(36,37)38)21-41-15-6-5-12-32(41)34(42)43/h2-4,7-11,13-14,16-20,32H,5-6,12,15,21-22H2,1H3,(H,42,43)/b14-13+/t32-/m0/s1.
What are the key properties of (2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 712.55 g/mol, XLogP of 8.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 163533800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).