1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid

C28H26FNO3 — CID 138606838

IUPAC1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
SMILESCc1c(C#Cc2ccc(CN3CCCC(O)C3C(=O)O)cc2F)cccc1-c1ccccc1
InChIInChI=1S/C28H26FNO3/c1-19-21(9-5-10-24(19)22-7-3-2-4-8-22)14-15-23-13-12-20(17-25(23)29)18-30-16-6-11-26(31)27(30)28(32)33/h2-5,7-10,12-13,17,26-27,31H,6,11,16,18H2,1H3,(H,32,33)
InChIKeyDCYJRKRMRFOFNE-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.61
Rot. Bonds4

About 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid

1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid (PubChem CID 138606838) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
PubChem CID138606838
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Name1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
SMILESCc1c(C#Cc2ccc(CN3CCCC(O)C3C(=O)O)cc2F)cccc1-c1ccccc1
InChIInChI=1S/C28H26FNO3/c1-19-21(9-5-10-24(19)22-7-3-2-4-8-22)14-15-23-13-12-20(17-25(23)29)18-30-16-6-11-26(31)27(30)28(32)33/h2-5,7-10,12-13,17,26-27,31H,6,11,16,18H2,1H3,(H,32,33)
InChIKeyDCYJRKRMRFOFNE-UHFFFAOYSA-N
XLogP4.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606842
(S,E)-1-(4-(2-(2-Methyl-[1,1'-biphenyl]-3-yl)vinyl)-3-trifluoromethylbenzyl)piperidine-2-carboxylic acid
CID 163884620
3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606905
1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxamide
CID 138606896
3-Hydroxy-1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606914
methyl (2R*,4S*)-4-hydroxy-1-[2-(phenylethynyl)benzyl]piperidine-2-carboxylate
CID 133126151
1-[(3-Fluoro-4-methylphenyl)methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138632223
methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
CID 138632470
Methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate
CID 138632496
[1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol
CID 138632899
1-[(4-Tert-butyl-3-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 139572700
(2S)-1-[5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxylic acid
CID 164560580

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid (CID 138606838) is 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid is Cc1c(C#Cc2ccc(CN3CCCC(O)C3C(=O)O)cc2F)cccc1-c1ccccc1.
What is the InChIKey of 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid?
The InChIKey is DCYJRKRMRFOFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-19-21(9-5-10-24(19)22-7-3-2-4-8-22)14-15-23-13-12-20(17-25(23)29)18-30-16-6-11-26(31)27(30)28(32)33/h2-5,7-10,12-13,17,26-27,31H,6,11,16,18H2,1H3,(H,32,33).
What are the key properties of 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid?
1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid has a molecular weight of 443.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 138606838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).