methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate

C35H38F8N6O6 — CID 118658804

About methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate

methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate (PubChem CID 118658804) has the molecular formula C35H38F8N6O6 and a molecular weight of 790.71 g/mol. Its IUPAC name is methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate
• PubChem CID: 118658804
• Molecular Formula: C35H38F8N6O6
• Molecular Weight: 790.71 g/mol
• Exact Mass: 790.27
• IUPAC Name: methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate
• SMILES: COCCN(C)CCOc1ccc(CN(CNC2(C(=O)OC)CCC2)C(=O)CC(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)c(F)c1F
• InChI: InChI=1S/C35H38F8N6O6/c1-48(11-13-53-2)12-14-55-26-8-5-21(30(36)31(26)37)18-49(20-46-33(9-4-10-33)32(52)54-3)29(51)17-28(50)47-24-7-6-22(34(38,39)40)15-23(24)25-16-27(35(41,42)43)45-19-44-25/h5-8,15-16,19,46H,4,9-14,17-18,20H2,1-3H3,(H,47,50)
• InChIKey: YHMFTWVSDJQILR-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.71
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate?

The IUPAC name of methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate (CID 118658804) is methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate.

What is the SMILES notation for methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate?

The canonical SMILES for methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate is COCCN(C)CCOc1ccc(CN(CNC2(C(=O)OC)CCC2)C(=O)CC(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)c(F)c1F.

What is the InChIKey of methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate?

The InChIKey is YHMFTWVSDJQILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F8N6O6/c1-48(11-13-53-2)12-14-55-26-8-5-21(30(36)31(26)37)18-49(20-46-33(9-4-10-33)32(52)54-3)29(51)17-28(50)47-24-7-6-22(34(38,39)40)15-23(24)25-16-27(35(41,42)43)45-19-44-25/h5-8,15-16,19,46H,4,9-14,17-18,20H2,1-3H3,(H,47,50).

What are the key properties of methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate?

methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate has a molecular weight of 790.71 g/mol, XLogP of 5.42, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]methylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 118658804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).