tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde

C69H74F6N16O11 — CID 159262921

About tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde

tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde (PubChem CID 159262921) has the molecular formula C69H74F6N16O11 and a molecular weight of 1417.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde
• PubChem CID: 159262921
• Molecular Formula: C69H74F6N16O11
• Molecular Weight: 1417.44 g/mol
• Exact Mass: 1416.56
• IUPAC Name: tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde
• SMILES: COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1.COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1.O=CC1CCOC1
• InChI: InChI=1S/C32H33F3N8O5.C32H33F3N8O4.C5H8O2/c1-31(2,3)48-30(45)41-12-13-42(25(44)17-43-23-15-19(46-4)10-11-22(23)37-29(43)32(33,34)35)24(16-41)27-38-26(39-40-27)20-14-18-8-6-7-9-21(18)36-28(20)47-5;1-45-21-7-8-24-25(14-21)43(31(37-24)32(33,34)35)17-27(44)42-11-10-41(15-19-9-12-47-18-19)16-26(42)29-38-28(39-40-29)22-13-20-5-3-4-6-23(20)36-30(22)46-2;6-3-5-1-2-7-4-5/h6-11,14-15,24H,12-13,16-17H2,1-5H3,(H,38,39,40);3-8,13-14,19,26H,9-12,15-18H2,1-2H3,(H,38,39,40);3,5H,1-2,4H2/t24-;19?,26-;/m00./s1
• InChIKey: KWSVVXASMXQGCX-YSUVTDLUSA-N
• XLogP: 9.78
• TPSA: 290.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.44
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde?

The IUPAC name of tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde (CID 159262921) is tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde.

What is the SMILES notation for tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde?

The canonical SMILES for tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1.COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(CC4CCOC4)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1.O=CC1CCOC1.

What is the InChIKey of tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde?

The InChIKey is KWSVVXASMXQGCX-YSUVTDLUSA-N. The full InChI is InChI=1S/C32H33F3N8O5.C32H33F3N8O4.C5H8O2/c1-31(2,3)48-30(45)41-12-13-42(25(44)17-43-23-15-19(46-4)10-11-22(23)37-29(43)32(33,34)35)24(16-41)27-38-26(39-40-27)20-14-18-8-6-7-9-21(18)36-28(20)47-5;1-45-21-7-8-24-25(14-21)43(31(37-24)32(33,34)35)17-27(44)42-11-10-41(15-19-9-12-47-18-19)16-26(42)29-38-28(39-40-29)22-13-20-5-3-4-6-23(20)36-30(22)46-2;6-3-5-1-2-7-4-5/h6-11,14-15,24H,12-13,16-17H2,1-5H3,(H,38,39,40);3-8,13-14,19,26H,9-12,15-18H2,1-2H3,(H,38,39,40);3,5H,1-2,4H2/t24-;19?,26-;/m00./s1.

What are the key properties of tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde?

tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde has a molecular weight of 1417.44 g/mol, XLogP of 9.78, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;1-[(2S)-2-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;oxolane-3-carbaldehyde is sourced from PubChem (CID 159262921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).