bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)

C125H149F15N20O16 — CID 159540735

About bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)

bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) (PubChem CID 159540735) has the molecular formula C125H149F15N20O16 and a molecular weight of 2472.66 g/mol. Its IUPAC name is bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide).

Molecular Properties

• Compound Name: bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)
• PubChem CID: 159540735
• Molecular Formula: C125H149F15N20O16
• Molecular Weight: 2472.66 g/mol
• Exact Mass: 2471.12
• IUPAC Name: bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)
• SMILES: C.C.C.C.C.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3COCCN(C(=O)OC(C)(C)C)C3)c12.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@@H]3COCCN(C(=O)OC(C)(C)C)C3)c12.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@@H]3COCCN(C(=O)OC(C)(C)C)C3)c12.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@H]3CNCCOC3)c12.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@H]3CNCCOC3)c12
• InChI: InChI=1S/3C26H29F3N4O4.2C21H21F3N4O2.5CH4/c3*1-16-7-5-10-20-21(16)33(19-14-32(11-12-36-15-19)24(35)37-25(2,3)4)23(30-20)31-22(34)17-8-6-9-18(13-17)26(27,28)29;2*1-13-4-2-7-17-18(13)28(16-11-25-8-9-30-12-16)20(26-17)27-19(29)14-5-3-6-15(10-14)21(22,23)24;;;;;/h3*5-10,13,19H,11-12,14-15H2,1-4H3,(H,30,31,34);2*2-7,10,16,25H,8-9,11-12H2,1H3,(H,26,27,29);5*1H4/t2*19-;;2*16-;;;;;/m00.00...../s1
• InChIKey: MEEABNXKTYYXGF-IEWIAJGZSA-N
• XLogP: 27.01
• TPSA: 393.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2472.66
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)?

The IUPAC name of bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) (CID 159540735) is bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide).

What is the SMILES notation for bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)?

The canonical SMILES for bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) is C.C.C.C.C.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3COCCN(C(=O)OC(C)(C)C)C3)c12.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@@H]3COCCN(C(=O)OC(C)(C)C)C3)c12.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@@H]3COCCN(C(=O)OC(C)(C)C)C3)c12.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@H]3CNCCOC3)c12.Cc1cccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n([C@H]3CNCCOC3)c12.

What is the InChIKey of bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)?

The InChIKey is MEEABNXKTYYXGF-IEWIAJGZSA-N. The full InChI is InChI=1S/3C26H29F3N4O4.2C21H21F3N4O2.5CH4/c3*1-16-7-5-10-20-21(16)33(19-14-32(11-12-36-15-19)24(35)37-25(2,3)4)23(30-20)31-22(34)17-8-6-9-18(13-17)26(27,28)29;2*1-13-4-2-7-17-18(13)28(16-11-25-8-9-30-12-16)20(26-17)27-19(29)14-5-3-6-15(10-14)21(22,23)24;;;;;/h3*5-10,13,19H,11-12,14-15H2,1-4H3,(H,30,31,34);2*2-7,10,16,25H,8-9,11-12H2,1H3,(H,26,27,29);5*1H4/t2*19-;;2*16-;;;;;/m00.00...../s1.

What are the key properties of bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide)?

bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) has a molecular weight of 2472.66 g/mol, XLogP of 27.01, 15 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl (6S)-6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate);tert-butyl 6-[7-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-1,4-oxazepane-4-carboxylate;methane;bis(N-[7-methyl-1-[(6S)-1,4-oxazepan-6-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide) is sourced from PubChem (CID 159540735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).