tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate

C28H30F5N3O5 — CID 163380658

About tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 163380658) has the molecular formula C28H30F5N3O5 and a molecular weight of 583.55 g/mol. Its IUPAC name is tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 163380658
• Molecular Formula: C28H30F5N3O5
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.21
• IUPAC Name: tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate
• SMILES: Cc1oc2c(C)cc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1(F)F
• InChI: InChI=1S/C28H30F5N3O5/c1-15-11-18(39-13-17-7-6-9-34-23(17)28(31,32)33)12-19-21(16(2)40-22(15)19)24(37)35-20-8-10-36(14-27(20,29)30)25(38)41-26(3,4)5/h6-7,9,11-12,20H,8,10,13-14H2,1-5H3,(H,35,37)
• InChIKey: TYOJXFWDIHTPOI-UHFFFAOYSA-N
• XLogP: 6.42
• 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	583.55
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate (CID 163380658) is tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate is Cc1oc2c(C)cc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1(F)F.

What is the InChIKey of tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is TYOJXFWDIHTPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N3O5/c1-15-11-18(39-13-17-7-6-9-34-23(17)28(31,32)33)12-19-21(16(2)40-22(15)19)24(37)35-20-8-10-36(14-27(20,29)30)25(38)41-26(3,4)5/h6-7,9,11-12,20H,8,10,13-14H2,1-5H3,(H,35,37).

What are the key properties of tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate?

tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 583.55 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2,7-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 163380658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).