tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate

C32H32F3N7O4 — CID 146492677

About tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 146492677) has the molecular formula C32H32F3N7O4 and a molecular weight of 635.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 146492677
• Molecular Formula: C32H32F3N7O4
• Molecular Weight: 635.65 g/mol
• Exact Mass: 635.25
• IUPAC Name: tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
• SMILES: COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
• InChI: InChI=1S/C32H32F3N7O4/c1-31(2,3)46-30(44)40-13-14-41(26(43)18-42-24-12-8-7-11-22(24)39-29(42)32(33,34)35)25(17-40)27-36-16-23(37-27)20-15-19-9-5-6-10-21(19)38-28(20)45-4/h5-12,15-16,25H,13-14,17-18H2,1-4H3,(H,36,37)/t25-/m0/s1
• InChIKey: VLJCOJLDFBTMEZ-VWLOTQADSA-N
• XLogP: 5.82
• TPSA: 118.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.65
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate (CID 146492677) is tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate is COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1.

What is the InChIKey of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is VLJCOJLDFBTMEZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32F3N7O4/c1-31(2,3)46-30(44)40-13-14-41(26(43)18-42-24-12-8-7-11-22(24)39-29(42)32(33,34)35)25(17-40)27-36-16-23(37-27)20-15-19-9-5-6-10-21(19)38-28(20)45-4/h5-12,15-16,25H,13-14,17-18H2,1-4H3,(H,36,37)/t25-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?

tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 635.65 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 146492677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).