4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C37H40F3N5O4 — CID 58397260

About 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58397260) has the molecular formula C37H40F3N5O4 and a molecular weight of 675.75 g/mol. Its IUPAC name is 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58397260
• Molecular Formula: C37H40F3N5O4
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.30
• IUPAC Name: 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(CCCCN2CCOCC2)c1
• InChI: InChI=1S/C37H40F3N5O4/c1-26-7-8-28(35(46)43-32-25-29(37(38,39)40)9-10-33(32)45-17-21-48-22-18-45)24-34(26)49-36-31(6-4-12-42-36)27-11-13-41-30(23-27)5-2-3-14-44-15-19-47-20-16-44/h4,6-13,23-25H,2-3,5,14-22H2,1H3,(H,43,46)
• InChIKey: JPIOZKOPIDXJLC-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	7.01
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 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 58397260) is 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Oc1ncccc1-c1ccnc(CCCCN2CCOCC2)c1.

What is the InChIKey of 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JPIOZKOPIDXJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N5O4/c1-26-7-8-28(35(46)43-32-25-29(37(38,39)40)9-10-33(32)45-17-21-48-22-18-45)24-34(26)49-36-31(6-4-12-42-36)27-11-13-41-30(23-27)5-2-3-14-44-15-19-47-20-16-44/h4,6-13,23-25H,2-3,5,14-22H2,1H3,(H,43,46).

What are the key properties of 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 675.75 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[3-[2-(4-morpholin-4-ylbutyl)-4-pyridinyl]-2-pyridinyl]oxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58397260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).