(3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid

C19H20F3N3O3 — CID 155519770

IUPAC(3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)15-3-1-2-13(7-15)17-5-4-16(28-17)11-25-24-9-12-6-14(18(26)27)10-23-8-12/h1-5,7,11-12,14,23-24H,6,8-10H2,(H,26,27)/b25-11+/t12-,14+/m0/s1
InChIKeyJAEYGNGDBKODDR-GEHVOCGJSA-N
MW395.38 g/mol
LogP3.20
Rot. Bonds6

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

(3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155519770) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155519770
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name(3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)15-3-1-2-13(7-15)17-5-4-16(28-17)11-25-24-9-12-6-14(18(26)27)10-23-8-12/h1-5,7,11-12,14,23-24H,6,8-10H2,(H,26,27)/b25-11+/t12-,14+/m0/s1
InChIKeyJAEYGNGDBKODDR-GEHVOCGJSA-N
XLogP3.20
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155519770) is (3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is JAEYGNGDBKODDR-GEHVOCGJSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-19(21,22)15-3-1-2-13(7-15)17-5-4-16(28-17)11-25-24-9-12-6-14(18(26)27)10-23-8-12/h1-5,7,11-12,14,23-24H,6,8-10H2,(H,26,27)/b25-11+/t12-,14+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 395.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155519770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).