(3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid

C20H22F3N3O4 — CID 155549210

IUPAC(3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccccc3OC(F)(F)F)o2)C1
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)30-18-4-2-1-3-16(18)17-6-5-15(29-17)12-26-25-8-7-13-9-14(19(27)28)11-24-10-13/h1-6,12-14,24-25H,7-11H2,(H,27,28)/b26-12+/t13-,14+/m0/s1
InChIKeyXAXVMKWGZGMNMU-VNWGXMQCSA-N
MW425.41 g/mol
LogP3.47
Rot. Bonds8

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

(3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 155549210) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is (3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
PubChem CID155549210
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name(3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccccc3OC(F)(F)F)o2)C1
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)30-18-4-2-1-3-16(18)17-6-5-15(29-17)12-26-25-8-7-13-9-14(19(27)28)11-24-10-13/h1-6,12-14,24-25H,7-11H2,(H,27,28)/b26-12+/t13-,14+/m0/s1
InChIKeyXAXVMKWGZGMNMU-VNWGXMQCSA-N
XLogP3.47
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-5-[2-[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
CID 155511885
(3R,5S)-5-[[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155519770
(3R,5S)-5-[[(2E)-2-[(5-naphthalen-1-ylfuran-2-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155543188
(3R,5S)-5-[[(2E)-2-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155548176
(3R,5S)-5-[[(2E)-2-[[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155558328
(3R,5S)-5-[[(2E)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155559550
(3R,5S)-5-[[(2E)-2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155525125
(3R,5S)-5-[[(2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155525749
(3R,5S)-5-[[(2E)-2-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155550111
(3R,5S)-5-[[(2E)-2-[[5-(2-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155563491
(3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155564347
(3R,5R)-5-[2-[(2E)-2-[(5-phenylfuran-2-yl)methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid
CID 155513521

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid (CID 155549210) is (3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccccc3OC(F)(F)F)o2)C1.
What is the InChIKey of (3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is XAXVMKWGZGMNMU-VNWGXMQCSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c21-20(22,23)30-18-4-2-1-3-16(18)17-6-5-15(29-17)12-26-25-8-7-13-9-14(19(27)28)11-24-10-13/h1-6,12-14,24-25H,7-11H2,(H,27,28)/b26-12+/t13-,14+/m0/s1.
What are the key properties of (3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid?
(3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 425.41 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[2-[(2E)-2-[[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]hydrazinyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155549210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).