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

C18H18F3N3O3 — CID 155532626

IUPAC(3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)13-3-1-2-11(6-13)16-5-4-15(27-16)10-23-24-14-7-12(17(25)26)8-22-9-14/h1-6,10,12,14,22,24H,7-9H2,(H,25,26)/b23-10+/t12-,14+/m1/s1
InChIKeyZTNQUBYRJKBXSA-JAWCBCCNSA-N
MW381.35 g/mol
LogP2.95
Rot. Bonds5

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

(3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid (PubChem CID 155532626) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is (3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid
PubChem CID155532626
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name(3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)13-3-1-2-11(6-13)16-5-4-15(27-16)10-23-24-14-7-12(17(25)26)8-22-9-14/h1-6,10,12,14,22,24H,7-9H2,(H,25,26)/b23-10+/t12-,14+/m1/s1
InChIKeyZTNQUBYRJKBXSA-JAWCBCCNSA-N
XLogP2.95
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.95
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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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,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid (CID 155532626) is (3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](N/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]piperidine-3-carboxylic acid?
The InChIKey is ZTNQUBYRJKBXSA-JAWCBCCNSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)13-3-1-2-11(6-13)16-5-4-15(27-16)10-23-24-14-7-12(17(25)26)8-22-9-14/h1-6,10,12,14,22,24H,7-9H2,(H,25,26)/b23-10+/t12-,14+/m1/s1.
What are the key properties of (3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[(2E)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]piperidine-3-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 2.95, 5 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]piperidine-3-carboxylic acid is sourced from PubChem (CID 155532626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).