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

C20H19F6N3O3 — CID 155548176

IUPAC(3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C20H19F6N3O3/c21-19(22,23)14-4-12(5-15(6-14)20(24,25)26)17-2-1-16(32-17)10-29-28-8-11-3-13(18(30)31)9-27-7-11/h1-2,4-6,10-11,13,27-28H,3,7-9H2,(H,30,31)/b29-10+/t11-,13+/m0/s1
InChIKeyZNIIBSXZJZZIGX-BQSCGJQXSA-N
MW463.38 g/mol
LogP4.22
Rot. Bonds6

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

(3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155548176) has the molecular formula C20H19F6N3O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
PubChem CID155548176
Molecular FormulaC20H19F6N3O3
Molecular Weight463.38 g/mol
Exact Mass463.13
IUPAC Name(3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C20H19F6N3O3/c21-19(22,23)14-4-12(5-15(6-14)20(24,25)26)17-2-1-16(32-17)10-29-28-8-11-3-13(18(30)31)9-27-7-11/h1-2,4-6,10-11,13,27-28H,3,7-9H2,(H,30,31)/b29-10+/t11-,13+/m0/s1
InChIKeyZNIIBSXZJZZIGX-BQSCGJQXSA-N
XLogP4.22
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.22
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-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155548176) is (3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(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(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is ZNIIBSXZJZZIGX-BQSCGJQXSA-N. The full InChI is InChI=1S/C20H19F6N3O3/c21-19(22,23)14-4-12(5-15(6-14)20(24,25)26)17-2-1-16(32-17)10-29-28-8-11-3-13(18(30)31)9-27-7-11/h1-2,4-6,10-11,13,27-28H,3,7-9H2,(H,30,31)/b29-10+/t11-,13+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 463.38 g/mol, XLogP of 4.22, 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-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155548176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).