methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate

C22H23F3N2O3 — CID 123902979

About methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate

methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate (PubChem CID 123902979) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate
• PubChem CID: 123902979
• Molecular Formula: C22H23F3N2O3
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.17
• IUPAC Name: methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccncc1/N=C/CC1CCCc2cc(OCCC(F)(F)F)ccc21
• InChI: InChI=1S/C22H23F3N2O3/c1-29-21(28)19-8-10-26-14-20(19)27-11-7-15-3-2-4-16-13-17(5-6-18(15)16)30-12-9-22(23,24)25/h5-6,8,10-11,13-15H,2-4,7,9,12H2,1H3/b27-11+
• InChIKey: YYACNYHKTJMOHS-LUOAPIJWSA-N
• XLogP: 5.41
• TPSA: 60.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate?

The IUPAC name of methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate (CID 123902979) is methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate.

What is the SMILES notation for methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate?

The canonical SMILES for methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate is COC(=O)c1ccncc1/N=C/CC1CCCc2cc(OCCC(F)(F)F)ccc21.

What is the InChIKey of methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate?

The InChIKey is YYACNYHKTJMOHS-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-29-21(28)19-8-10-26-14-20(19)27-11-7-15-3-2-4-16-13-17(5-6-18(15)16)30-12-9-22(23,24)25/h5-6,8,10-11,13-15H,2-4,7,9,12H2,1H3/b27-11+.

What are the key properties of methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate?

methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethylideneamino]pyridine-4-carboxylate is sourced from PubChem (CID 123902979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).