4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid

C16H13ClF3N3O2 — CID 3806120

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CCC(=NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClF3N3O2/c17-12-8-11(16(18,19)20)9-21-15(12)23-22-13(6-7-14(24)25)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,23)(H,24,25)
InChIKeyRFFQJWDKJXBUPB-UHFFFAOYSA-N
MW371.75 g/mol
LogP4.43
Rot. Bonds6

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid (PubChem CID 3806120) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid
PubChem CID3806120
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CCC(=NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClF3N3O2/c17-12-8-11(16(18,19)20)9-21-15(12)23-22-13(6-7-14(24)25)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,23)(H,24,25)
InChIKeyRFFQJWDKJXBUPB-UHFFFAOYSA-N
XLogP4.43
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 54.43
H-Bond Donors ≤ 52
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'}

Analyze 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-phenylpropanamide
CID 4188467
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]oxyacetic acid
CID 115572196
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
CID 64701177
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]amino]acetic acid
CID 43465671
(Z,4Z)-2,3-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]but-2-enoic acid
CID 6505731
3-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 9217023
4-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carbohydrazide
CID 1473209
2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-ethylbutanoic acid
CID 115430013
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid (CID 3806120) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid is O=C(O)CCC(=NNc1ncc(C(F)(F)F)cc1Cl)c1ccccc1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid?
The InChIKey is RFFQJWDKJXBUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c17-12-8-11(16(18,19)20)9-21-15(12)23-22-13(6-7-14(24)25)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,21,23)(H,24,25).
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid has a molecular weight of 371.75 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]-4-phenylbutanoic acid is sourced from PubChem (CID 3806120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).