tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane

C96H118Cl2F3IN20O16S2 — CID 165095852

About tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane

tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane (PubChem CID 165095852) has the molecular formula C96H118Cl2F3IN20O16S2 and a molecular weight of 2127.06 g/mol. Its IUPAC name is tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane
• PubChem CID: 165095852
• Molecular Formula: C96H118Cl2F3IN20O16S2
• Molecular Weight: 2127.06 g/mol
• Exact Mass: 2124.68
• IUPAC Name: tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane
• SMILES: C.C.C.C.CC(C)(C)OC(=O)NC1CNC(=O)C1.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.N#Cc1ccc(I)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CC(NC(=O)OC(C)(C)C)CC2=O)cc1C.[C-]#[N+]c1ccc(N2CC(NCl)CC2=O)cc1C.[C-]#[N+]c1ccc(N2CC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)CC2=O)cc1C
• InChI: InChI=1S/C29H31N7O5S.C17H19ClN4O4S.C17H21N3O3.C12H12ClN3O.C9H16N2O3.C8H3F3IN.4CH4/c1-6-8-25-31-18(4)27-29(38)32-28(33-36(25)27)22-15-21(10-12-24(22)41-7-2)42(39,40)34-19-14-26(37)35(16-19)20-9-11-23(30-5)17(3)13-20;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;1-11-8-13(6-7-14(11)18-5)20-10-12(9-15(20)21)19-16(22)23-17(2,3)4;1-8-5-10(3-4-11(8)14-2)16-7-9(15-13)6-12(16)17;1-9(2,3)14-8(13)11-6-4-7(12)10-5-6;9-8(10,11)7-3-6(12)2-1-5(7)4-13;;;;/h9-13,15,19,34H,6-8,14,16H2,1-4H3,(H,32,33,38);7-9H,4-6H2,1-3H3,(H,20,21,23);6-8,12H,9-10H2,1-4H3,(H,19,22);3-5,9,15H,6-7H2,1H3;6H,4-5H2,1-3H3,(H,10,12)(H,11,13);1-3H;4*1H4
• InChIKey: XMJMVXRQHPSULF-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 440.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2127.06
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane?

The IUPAC name of tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane (CID 165095852) is tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane.

What is the SMILES notation for tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane?

The canonical SMILES for tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane is C.C.C.C.CC(C)(C)OC(=O)NC1CNC(=O)C1.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.N#Cc1ccc(I)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CC(NC(=O)OC(C)(C)C)CC2=O)cc1C.[C-]#[N+]c1ccc(N2CC(NCl)CC2=O)cc1C.[C-]#[N+]c1ccc(N2CC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)CC2=O)cc1C.

What is the InChIKey of tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane?

The InChIKey is XMJMVXRQHPSULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5S.C17H19ClN4O4S.C17H21N3O3.C12H12ClN3O.C9H16N2O3.C8H3F3IN.4CH4/c1-6-8-25-31-18(4)27-29(38)32-28(33-36(25)27)22-15-21(10-12-24(22)41-7-2)42(39,40)34-19-14-26(37)35(16-19)20-9-11-23(30-5)17(3)13-20;1-4-6-14-19-10(3)15-17(23)20-16(21-22(14)15)12-9-11(27(18,24)25)7-8-13(12)26-5-2;1-11-8-13(6-7-14(11)18-5)20-10-12(9-15(20)21)19-16(22)23-17(2,3)4;1-8-5-10(3-4-11(8)14-2)16-7-9(15-13)6-12(16)17;1-9(2,3)14-8(13)11-6-4-7(12)10-5-6;9-8(10,11)7-3-6(12)2-1-5(7)4-13;;;;/h9-13,15,19,34H,6-8,14,16H2,1-4H3,(H,32,33,38);7-9H,4-6H2,1-3H3,(H,20,21,23);6-8,12H,9-10H2,1-4H3,(H,19,22);3-5,9,15H,6-7H2,1H3;6H,4-5H2,1-3H3,(H,10,12)(H,11,13);1-3H;4*1H4.

What are the key properties of tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane?

tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane has a molecular weight of 2127.06 g/mol, XLogP of 18.05, 20 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(5-oxopyrrolidin-3-yl)carbamate;4-(chloroamino)-1-(4-isocyano-3-methylphenyl)pyrrolidin-2-one;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide;4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;4-iodo-2-(trifluoromethyl)benzonitrile;methane is sourced from PubChem (CID 165095852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).