tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate

C33H34F3N5O6 — CID 68750987

About tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 68750987) has the molecular formula C33H34F3N5O6 and a molecular weight of 653.66 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 68750987
• Molecular Formula: C33H34F3N5O6
• Molecular Weight: 653.66 g/mol
• Exact Mass: 653.25
• IUPAC Name: tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate
• SMILES: Cc1cc(OC(F)(F)F)ccc1C(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)n(C)c3c2)nc1
• InChI: InChI=1S/C33H34F3N5O6/c1-20-16-24(46-33(34,35)36)9-10-25(20)29(42)38-22-7-11-28(37-19-22)45-23-8-6-21-17-27(39(5)26(21)18-23)30(43)40-12-14-41(15-13-40)31(44)47-32(2,3)4/h6-11,16-19H,12-15H2,1-5H3,(H,38,42)
• InChIKey: JHIQOVAJZXVGRZ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.66
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate (CID 68750987) is tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate is Cc1cc(OC(F)(F)F)ccc1C(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)n(C)c3c2)nc1.

What is the InChIKey of tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is JHIQOVAJZXVGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O6/c1-20-16-24(46-33(34,35)36)9-10-25(20)29(42)38-22-7-11-28(37-19-22)45-23-8-6-21-17-27(39(5)26(21)18-23)30(43)40-12-14-41(15-13-40)31(44)47-32(2,3)4/h6-11,16-19H,12-15H2,1-5H3,(H,38,42).

What are the key properties of tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 653.66 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-methyl-6-[[5-[[2-methyl-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]oxy]indole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 68750987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).