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

C28H27F5N4O5 — CID 163380669

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

tert-butyl 4-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 163380669) has the molecular formula C28H27F5N4O5 and a molecular weight of 594.54 g/mol. Its IUPAC name is tert-butyl 4-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 163380669
• Molecular Formula: C28H27F5N4O5
• Molecular Weight: 594.54 g/mol
• Exact Mass: 594.19
• IUPAC Name: tert-butyl 4-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate
• SMILES: Cc1oc2c(C#N)cc(OCc3cccnc3C(F)(F)F)cc2c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1(F)F
• InChI: InChI=1S/C28H27F5N4O5/c1-15-21(24(38)36-20-7-9-37(14-27(20,29)30)25(39)42-26(2,3)4)19-11-18(10-17(12-34)22(19)41-15)40-13-16-6-5-8-35-23(16)28(31,32)33/h5-6,8,10-11,20H,7,9,13-14H2,1-4H3,(H,36,38)
• InChIKey: IFFVIJKWKAQCEA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 117.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate (CID 163380669) is tert-butyl 4-[[7-cyano-2-methyl-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-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate is Cc1oc2c(C#N)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-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is IFFVIJKWKAQCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N4O5/c1-15-21(24(38)36-20-7-9-37(14-27(20,29)30)25(39)42-26(2,3)4)19-11-18(10-17(12-34)22(19)41-15)40-13-16-6-5-8-35-23(16)28(31,32)33/h5-6,8,10-11,20H,7,9,13-14H2,1-4H3,(H,36,38).

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

tert-butyl 4-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 594.54 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[7-cyano-2-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 163380669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).