bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone

C140H128F26N24O9 — CID 158654461

About bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone

bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone (PubChem CID 158654461) has the molecular formula C140H128F26N24O9 and a molecular weight of 2784.67 g/mol. Its IUPAC name is bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone.

Molecular Properties

• Compound Name: bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone
• PubChem CID: 158654461
• Molecular Formula: C140H128F26N24O9
• Molecular Weight: 2784.67 g/mol
• Exact Mass: 2782.99
• IUPAC Name: bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone
• SMILES: [C-]#[N+]c1ccc(CC(=O)C(C)(C)n2cc(C)c(F)n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2cc(C)c(F)n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc(C(=O)NC)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc(C)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc(C)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C2(n3cc(C)cn3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C(C)(C)n2cc(C)cn2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(C)cn3)CCC2)cc1C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2.C18H16F3N3O.2C18H17F3N2O.2C17H15F4N3O.C17H15F3N4O.C16H15F3N4O/c1-18(2,25-8-7-13(11-25)17(27)24-4)16(26)10-12-5-6-15(23-3)14(9-12)19(20,21)22;1-12-10-23-24(11-12)17(6-3-7-17)16(25)9-13-4-5-15(22-2)14(8-13)18(19,20)21;2*1-12-7-8-23(11-12)17(2,3)16(24)10-13-5-6-15(22-4)14(9-13)18(19,20)21;2*1-10-9-24(23-15(10)18)16(2,3)14(25)8-11-5-6-13(22-4)12(7-11)17(19,20)21;1-11-8-23-24(10-11)16(4-3-5-16)14(25)7-12-6-13(17(18,19)20)15(21-2)22-9-12;1-10-7-22-23(9-10)15(2,3)13(24)6-11-5-12(16(17,18)19)14(20-4)21-8-11/h5-9,11H,10H2,1-2,4H3,(H,24,27);4-5,8,10-11H,3,6-7,9H2,1H3;2*5-9,11H,10H2,1-3H3;2*5-7,9H,8H2,1-3H3;6,8-10H,3-5,7H2,1H3;5,7-9H,6H2,1-3H3
• InChIKey: IBYPQECBIXNMMZ-UHFFFAOYSA-N
• XLogP: 34.69
• TPSA: 330.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2784.67
LogP ≤ 5	34.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone?

The IUPAC name of bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone (CID 158654461) is bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone.

What is the SMILES notation for bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone?

The canonical SMILES for bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone is [C-]#[N+]c1ccc(CC(=O)C(C)(C)n2cc(C)c(F)n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2cc(C)c(F)n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc(C(=O)NC)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc(C)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc(C)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)C2(n3cc(C)cn3)CCC2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C(C)(C)n2cc(C)cn2)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)C2(n3cc(C)cn3)CCC2)cc1C(F)(F)F.

What is the InChIKey of bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone?

The InChIKey is IBYPQECBIXNMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2.C18H16F3N3O.2C18H17F3N2O.2C17H15F4N3O.C17H15F3N4O.C16H15F3N4O/c1-18(2,25-8-7-13(11-25)17(27)24-4)16(26)10-12-5-6-15(23-3)14(9-12)19(20,21)22;1-12-10-23-24(11-12)17(6-3-7-17)16(25)9-13-4-5-15(22-2)14(8-13)18(19,20)21;2*1-12-7-8-23(11-12)17(2,3)16(24)10-13-5-6-15(22-4)14(9-13)18(19,20)21;2*1-10-9-24(23-15(10)18)16(2,3)14(25)8-11-5-6-13(22-4)12(7-11)17(19,20)21;1-11-8-23-24(10-11)16(4-3-5-16)14(25)7-12-6-13(17(18,19)20)15(21-2)22-9-12;1-10-7-22-23(9-10)15(2,3)13(24)6-11-5-12(16(17,18)19)14(20-4)21-8-11/h5-9,11H,10H2,1-2,4H3,(H,24,27);4-5,8,10-11H,3,6-7,9H2,1H3;2*5-9,11H,10H2,1-3H3;2*5-7,9H,8H2,1-3H3;6,8-10H,3-5,7H2,1H3;5,7-9H,6H2,1-3H3.

What are the key properties of bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone?

bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone has a molecular weight of 2784.67 g/mol, XLogP of 34.69, 33 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone is sourced from PubChem (CID 158654461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).