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

C33H36F3N3O6 — CID 135390522

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

N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 135390522) has the molecular formula C33H36F3N3O6 and a molecular weight of 627.66 g/mol. Its IUPAC name is N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 135390522
• Molecular Formula: C33H36F3N3O6
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.26
• IUPAC Name: N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: C#CCOCCOCCOCCOc1ncc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
• InChI: InChI=1S/C33H36F3N3O6/c1-3-11-41-14-15-43-16-17-44-18-19-45-32-30(39-9-12-42-13-10-39)21-26(23-37-32)29-22-28(8-7-24(29)2)38-31(40)25-5-4-6-27(20-25)33(34,35)36/h1,4-8,20-23H,9-19H2,2H3,(H,38,40)
• InChIKey: WNOANVVCCAOHIX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 91.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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 N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide (CID 135390522) is N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide.

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

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

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

The InChIKey is WNOANVVCCAOHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O6/c1-3-11-41-14-15-43-16-17-44-18-19-45-32-30(39-9-12-42-13-10-39)21-26(23-37-32)29-22-28(8-7-24(29)2)38-31(40)25-5-4-6-27(20-25)33(34,35)36/h1,4-8,20-23H,9-19H2,2H3,(H,38,40).

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

N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 627.66 g/mol, XLogP of 5.23, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135390522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).