3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate

C100H135F10N15O18Si2 — CID 161257109

About 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate

3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate (PubChem CID 161257109) has the molecular formula C100H135F10N15O18Si2 and a molecular weight of 2082.43 g/mol. Its IUPAC name is 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate.

Molecular Properties

• Compound Name: 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate
• PubChem CID: 161257109
• Molecular Formula: C100H135F10N15O18Si2
• Molecular Weight: 2082.43 g/mol
• Exact Mass: 2080.96
• IUPAC Name: 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate
• SMILES: CC(Cc1cccc2c1nc(Cn1cccc(N)c1=O)n2COCC[Si](C)(C)C)C(F)(F)F.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(cccc3CC(C)C(F)(F)F)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(CC(C)C(F)(F)F)cccc3n2COCC[Si](C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.[2H]CF
• InChI: InChI=1S/C35H48F3N5O6Si.C30H35F3N4O5.C23H31F3N4O2Si.C11H18N2O5.CH3F/c1-24(35(36,37)38)20-25-12-10-15-28-32(25)40-30(43(28)23-49-18-19-50(5,6)7)22-42-17-11-13-26(33(42)46)21-29(44)27(39-34(47)48-4)14-8-9-16-31(45)41(2)3;1-19(30(31,32)33)15-20-9-7-10-21-16-23(34-27(20)21)18-37-14-8-11-22(28(37)40)17-25(38)24(35-29(41)42-4)12-5-6-13-26(39)36(2)3;1-16(23(24,25)26)13-17-7-5-9-19-21(17)28-20(14-29-10-6-8-18(27)22(29)31)30(19)15-32-11-12-33(2,3)4;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;1-2/h9-13,15-17,24,27H,8,14,18-23H2,1-7H3,(H,39,47);6-11,13-14,19,24H,5,12,15-18H2,1-4H3,(H,35,41);5-10,16H,11-15,27H2,1-4H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H3/b16-9+;13-6+;;7-5+;/t24?,27-;19?,24-;;8-;/m00.0./s1/i;;;;1D
• InChIKey: VCBJSLZGCKICDX-OSCIFWGKSA-N
• XLogP: 15.43
• TPSA: 405.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.43
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

The IUPAC name of 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate (CID 161257109) is 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate.

What is the SMILES notation for 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

The canonical SMILES for 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate is CC(Cc1cccc2c1nc(Cn1cccc(N)c1=O)n2COCC[Si](C)(C)C)C(F)(F)F.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(cccc3CC(C)C(F)(F)F)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(CC(C)C(F)(F)F)cccc3n2COCC[Si](C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.[2H]CF.

What is the InChIKey of 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

The InChIKey is VCBJSLZGCKICDX-OSCIFWGKSA-N. The full InChI is InChI=1S/C35H48F3N5O6Si.C30H35F3N4O5.C23H31F3N4O2Si.C11H18N2O5.CH3F/c1-24(35(36,37)38)20-25-12-10-15-28-32(25)40-30(43(28)23-49-18-19-50(5,6)7)22-42-17-11-13-26(33(42)46)21-29(44)27(39-34(47)48-4)14-8-9-16-31(45)41(2)3;1-19(30(31,32)33)15-20-9-7-10-21-16-23(34-27(20)21)18-37-14-8-11-22(28(37)40)17-25(38)24(35-29(41)42-4)12-5-6-13-26(39)36(2)3;1-16(23(24,25)26)13-17-7-5-9-19-21(17)28-20(14-29-10-6-8-18(27)22(29)31)30(19)15-32-11-12-33(2,3)4;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;1-2/h9-13,15-17,24,27H,8,14,18-23H2,1-7H3,(H,39,47);6-11,13-14,19,24H,5,12,15-18H2,1-4H3,(H,35,41);5-10,16H,11-15,27H2,1-4H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H3/b16-9+;13-6+;;7-5+;/t24?,27-;19?,24-;;8-;/m00.0./s1/i;;;;1D.

What are the key properties of 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate?

3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate has a molecular weight of 2082.43 g/mol, XLogP of 15.43, 44 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[7-(3,3,3-trifluoro-2-methylpropyl)-3H-indol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-2,8-dioxo-1-[2-oxo-1-[[4-(3,3,3-trifluoro-2-methylpropyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-3-pyridinyl]oct-6-en-3-yl]carbamate is sourced from PubChem (CID 161257109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).