Tert-butyl N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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
C96H112Cl2F9IN20O16S2 — CID 164972511
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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
SMILESC.C.C.C.CC(C)(C)OC(=O)NC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.CC(C)(C)OC(=O)NC1CCNC1=O.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.N#Cc1ccc(I)cc1C(F)(F)F.N#Cc1ccc(N2CCC(NCl)C2=O)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CCC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)C2=O)cc1C
InChIInChI=1S/C29H31N7O5S.C17H19ClN4O4S.C17H18F3N3O3.C12H9ClF3N3O.C9H16N2O3.C8H3F3IN.4CH4/c1-6-8-25-31-18(4)26-28(37)32-27(33-36(25)26)21-16-20(10-12-24(21)41-7-2)42(39,40)34-23-13-14-35(29(23)38)19-9-11-22(30-5)17(3)15-19;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;1-16(2,3)26-15(25)22-13-6-7-23(14(13)24)11-5-4-10(9-21)12(8-11)17(18,19)20;13-18-10-3-4-19(11(10)20)8-2-1-7(6-17)9(5-8)12(14,15)16;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;9-8(10,11)7-3-6(12)2-1-5(7)4-13;;;;/h9-12,15-16,23,34H,6-8,13-14H2,1-4H3,(H,32,33,37);7-9H,4-6H2,1-3H3,(H,20,21,23);4-5,8,13H,6-7H2,1-3H3,(H,22,25);1-2,5,10,18H,3-4H2;6H,4-5H2,1-3H3,(H,10,12)(H,11,13);1-3H;4*1H4
InChIKeyDIAPYZIXOZNCRH-UHFFFAOYSA-N
MW2235.00 g/mol
LogP18.12
Rot. Bonds20
About Tert-butyl N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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 164972511) has the molecular formula C96H112Cl2F9IN20O16S2 and a molecular weight of 2235.00 g/mol. Its IUPAC name is tert-butyl N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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 | 164972511 |
| Molecular Formula | C96H112Cl2F9IN20O16S2 |
| Molecular Weight | 2235.00 g/mol |
| Exact Mass | 2232.63 |
| IUPAC Name | tert-butyl N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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)NC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.CC(C)(C)OC(=O)NC1CCNC1=O.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.N#Cc1ccc(I)cc1C(F)(F)F.N#Cc1ccc(N2CCC(NCl)C2=O)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CCC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)C2=O)cc1C |
| InChI | InChI=1S/C29H31N7O5S.C17H19ClN4O4S.C17H18F3N3O3.C12H9ClF3N3O.C9H16N2O3.C8H3F3IN.4CH4/c1-6-8-25-31-18(4)26-28(37)32-27(33-36(25)26)21-16-20(10-12-24(21)41-7-2)42(39,40)34-23-13-14-35(29(23)38)19-9-11-22(30-5)17(3)15-19;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;1-16(2,3)26-15(25)22-13-6-7-23(14(13)24)11-5-4-10(9-21)12(8-11)17(18,19)20;13-18-10-3-4-19(11(10)20)8-2-1-7(6-17)9(5-8)12(14,15)16;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;9-8(10,11)7-3-6(12)2-1-5(7)4-13;;;;/h9-12,15-16,23,34H,6-8,13-14H2,1-4H3,(H,32,33,37);7-9H,4-6H2,1-3H3,(H,20,21,23);4-5,8,13H,6-7H2,1-3H3,(H,22,25);1-2,5,10,18H,3-4H2;6H,4-5H2,1-3H3,(H,10,12)(H,11,13);1-3H;4*1H4 |
| InChIKey | DIAPYZIXOZNCRH-UHFFFAOYSA-N |
| XLogP | 18.12 |
| TPSA | 479.32 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2235.00 |
| LogP ≤ 5 | 18.12 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 26 |
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-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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 164972511) is tert-butyl N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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)NC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.CC(C)(C)OC(=O)NC1CCNC1=O.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nn12.N#Cc1ccc(I)cc1C(F)(F)F.N#Cc1ccc(N2CCC(NCl)C2=O)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2CCC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)C2=O)cc1C.
What is the InChIKey of Tert-butyl N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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 DIAPYZIXOZNCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5S.C17H19ClN4O4S.C17H18F3N3O3.C12H9ClF3N3O.C9H16N2O3.C8H3F3IN.4CH4/c1-6-8-25-31-18(4)26-28(37)32-27(33-36(25)26)21-16-20(10-12-24(21)41-7-2)42(39,40)34-23-13-14-35(29(23)38)19-9-11-22(30-5)17(3)15-19;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;1-16(2,3)26-15(25)22-13-6-7-23(14(13)24)11-5-4-10(9-21)12(8-11)17(18,19)20;13-18-10-3-4-19(11(10)20)8-2-1-7(6-17)9(5-8)12(14,15)16;1-9(2,3)14-8(13)11-6-4-5-10-7(6)12;9-8(10,11)7-3-6(12)2-1-5(7)4-13;;;;/h9-12,15-16,23,34H,6-8,13-14H2,1-4H3,(H,32,33,37);7-9H,4-6H2,1-3H3,(H,20,21,23);4-5,8,13H,6-7H2,1-3H3,(H,22,25);1-2,5,10,18H,3-4H2;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-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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 2235.00 g/mol, XLogP of 18.12, 20 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamate;tert-butyl N-(2-oxopyrrolidin-3-yl)carbamate;4-[3-(chloroamino)-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-ethoxy-N-[1-(4-isocyano-3-methylphenyl)-2-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 164972511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164972511 — identifiers, structure, computed properties (public domain)
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