2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C34H37F3N2O6 — CID 159771543

About 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159771543) has the molecular formula C34H37F3N2O6 and a molecular weight of 626.67 g/mol. Its IUPAC name is 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159771543
• Molecular Formula: C34H37F3N2O6
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.26
• IUPAC Name: 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: C#CCOCCOCCOCCOc1ncc(-c2cc(CC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
• InChI: InChI=1S/C34H37F3N2O6/c1-3-11-41-14-15-43-16-17-44-18-19-45-33-31(39-9-12-42-13-10-39)23-28(24-38-33)30-20-26(8-7-25(30)2)21-32(40)27-5-4-6-29(22-27)34(35,36)37/h1,4-8,20,22-24H,9-19,21H2,2H3
• InChIKey: UBJRCHHGXJVOAV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 79.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 159771543) is 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is C#CCOCCOCCOCCOc1ncc(-c2cc(CC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.

What is the InChIKey of 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is UBJRCHHGXJVOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N2O6/c1-3-11-41-14-15-43-16-17-44-18-19-45-33-31(39-9-12-42-13-10-39)23-28(24-38-33)30-20-26(8-7-25(30)2)21-32(40)27-5-4-6-29(22-27)34(35,36)37/h1,4-8,20,22-24H,9-19,21H2,2H3.

What are the key properties of 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 626.67 g/mol, XLogP of 5.40, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159771543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).