(2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide

C35H38F8N6O5 — CID 167214050

About (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide

(2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide (PubChem CID 167214050) has the molecular formula C35H38F8N6O5 and a molecular weight of 774.71 g/mol. Its IUPAC name is (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide.

Molecular Properties

• Compound Name: (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide
• PubChem CID: 167214050
• Molecular Formula: C35H38F8N6O5
• Molecular Weight: 774.71 g/mol
• Exact Mass: 774.28
• IUPAC Name: (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide
• SMILES: CNC1(/C(O)=C(\C(=O)NCc2ccc(OCCN(C)CCOC)c(F)c2F)C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)CCCC1
• InChI: InChI=1S/C35H38F8N6O5/c1-44-33(10-4-5-11-33)30(50)27(31(51)45-18-20-6-9-25(29(37)28(20)36)54-15-13-49(2)12-14-53-3)32(52)48-23-8-7-21(34(38,39)40)16-22(23)24-17-26(35(41,42)43)47-19-46-24/h6-9,16-17,19,44,50H,4-5,10-15,18H2,1-3H3,(H,45,51)(H,48,52)/b30-27-
• InChIKey: GCUBFRNEBXXZCC-IKPAITLHSA-N
• XLogP: 6.02
• TPSA: 137.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide?

The IUPAC name of (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide (CID 167214050) is (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide.

What is the SMILES notation for (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide?

The canonical SMILES for (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide is CNC1(/C(O)=C(\C(=O)NCc2ccc(OCCN(C)CCOC)c(F)c2F)C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)CCCC1.

What is the InChIKey of (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide?

The InChIKey is GCUBFRNEBXXZCC-IKPAITLHSA-N. The full InChI is InChI=1S/C35H38F8N6O5/c1-44-33(10-4-5-11-33)30(50)27(31(51)45-18-20-6-9-25(29(37)28(20)36)54-15-13-49(2)12-14-53-3)32(52)48-23-8-7-21(34(38,39)40)16-22(23)24-17-26(35(41,42)43)47-19-46-24/h6-9,16-17,19,44,50H,4-5,10-15,18H2,1-3H3,(H,45,51)(H,48,52)/b30-27-.

What are the key properties of (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide?

(2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide has a molecular weight of 774.71 g/mol, XLogP of 6.02, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-[hydroxy-[1-(methylamino)cyclopentyl]methylidene]-N'-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanediamide is sourced from PubChem (CID 167214050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).