4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide

C21H22ClF3N4O3 — CID 121257468

About 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide (PubChem CID 121257468) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide.

Molecular Properties

• Compound Name: 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide
• PubChem CID: 121257468
• Molecular Formula: C21H22ClF3N4O3
• Molecular Weight: 470.88 g/mol
• Exact Mass: 470.13
• IUPAC Name: 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide
• SMILES: CCOc1cc(N(N)C(=O)N2CC=C(c3ncc(CO)cc3Cl)CC2)ccc1C(F)(F)F
• InChI: InChI=1S/C21H22ClF3N4O3/c1-2-32-18-10-15(3-4-16(18)21(23,24)25)29(26)20(31)28-7-5-14(6-8-28)19-17(22)9-13(12-30)11-27-19/h3-5,9-11,30H,2,6-8,12,26H2,1H3
• InChIKey: YCJZWBYKPOIYJL-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.88
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide?

The IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide (CID 121257468) is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide.

What is the SMILES notation for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide?

The canonical SMILES for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide is CCOc1cc(N(N)C(=O)N2CC=C(c3ncc(CO)cc3Cl)CC2)ccc1C(F)(F)F.

What is the InChIKey of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide?

The InChIKey is YCJZWBYKPOIYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-2-32-18-10-15(3-4-16(18)21(23,24)25)29(26)20(31)28-7-5-14(6-8-28)19-17(22)9-13(12-30)11-27-19/h3-5,9-11,30H,2,6-8,12,26H2,1H3.

What are the key properties of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide?

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide has a molecular weight of 470.88 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[3-ethoxy-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbohydrazide is sourced from PubChem (CID 121257468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).