N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C30H33F3N4O5 — CID 162767272

About N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 162767272) has the molecular formula C30H33F3N4O5 and a molecular weight of 586.61 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 162767272
• Molecular Formula: C30H33F3N4O5
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.24
• IUPAC Name: N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCOC2CCCCO2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C30H33F3N4O5/c1-20-5-6-23(35-29(38)21-7-8-34-25(16-21)30(31,32)33)19-24(20)22-17-26(37-9-12-39-13-10-37)36-27(18-22)40-14-15-42-28-4-2-3-11-41-28/h5-8,16-19,28H,2-4,9-15H2,1H3,(H,35,38)
• InChIKey: FXRQAOWLVZPDRV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 162767272) is N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCOC2CCCCO2)nc(N2CCOCC2)c1.

What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is FXRQAOWLVZPDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O5/c1-20-5-6-23(35-29(38)21-7-8-34-25(16-21)30(31,32)33)19-24(20)22-17-26(37-9-12-39-13-10-37)36-27(18-22)40-14-15-42-28-4-2-3-11-41-28/h5-8,16-19,28H,2-4,9-15H2,1H3,(H,35,38).

What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 586.61 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 162767272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).