(3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

C20H22FN3O2 — CID 155528762

IUPAC(3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cccc(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C20H22FN3O2/c21-19-6-4-16(5-7-19)17-3-1-2-14(8-17)11-23-24-12-15-9-18(20(25)26)13-22-10-15/h1-8,11,15,18,22,24H,9-10,12-13H2,(H,25,26)/b23-11+/t15-,18+/m0/s1
InChIKeyZRRHVYAYSYHLSN-UVFHJLJLSA-N
MW355.41 g/mol
LogP2.73
Rot. Bonds6

About (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

(3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155528762) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155528762
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name(3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cccc(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C20H22FN3O2/c21-19-6-4-16(5-7-19)17-3-1-2-14(8-17)11-23-24-12-15-9-18(20(25)26)13-22-10-15/h1-8,11,15,18,22,24H,9-10,12-13H2,(H,25,26)/b23-11+/t15-,18+/m0/s1
InChIKeyZRRHVYAYSYHLSN-UVFHJLJLSA-N
XLogP2.73
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155528762) is (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cccc(-c3ccc(F)cc3)c2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is ZRRHVYAYSYHLSN-UVFHJLJLSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-19-6-4-16(5-7-19)17-3-1-2-14(8-17)11-23-24-12-15-9-18(20(25)26)13-22-10-15/h1-8,11,15,18,22,24H,9-10,12-13H2,(H,25,26)/b23-11+/t15-,18+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(2E)-2-[[3-(4-fluorophenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155528762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).