tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate

C27H27F6N3O5 — CID 163380339

About tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 163380339) has the molecular formula C27H27F6N3O5 and a molecular weight of 587.52 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 163380339
• Molecular Formula: C27H27F6N3O5
• Molecular Weight: 587.52 g/mol
• Exact Mass: 587.19
• IUPAC Name: tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: Cc1oc2cc(F)c(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1(F)F
• InChI: InChI=1S/C27H27F6N3O5/c1-14-21(23(37)35-20-7-9-36(13-26(20,29)30)24(38)41-25(2,3)4)16-10-19(17(28)11-18(16)40-14)39-12-15-6-5-8-34-22(15)27(31,32)33/h5-6,8,10-11,20H,7,9,12-13H2,1-4H3,(H,35,37)
• InChIKey: VSDGZBBICVEBSG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate (CID 163380339) is tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate is Cc1oc2cc(F)c(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1(F)F.

What is the InChIKey of tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is VSDGZBBICVEBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O5/c1-14-21(23(37)35-20-7-9-36(13-26(20,29)30)24(38)41-25(2,3)4)16-10-19(17(28)11-18(16)40-14)39-12-15-6-5-8-34-22(15)27(31,32)33/h5-6,8,10-11,20H,7,9,12-13H2,1-4H3,(H,35,37).

What are the key properties of tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 587.52 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,3-difluoro-4-[[6-fluoro-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163380339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).