2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid

C28H30F5N3O5 — CID 175480779

About 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid

2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 175480779) has the molecular formula C28H30F5N3O5 and a molecular weight of 583.55 g/mol. Its IUPAC name is 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid
• PubChem CID: 175480779
• Molecular Formula: C28H30F5N3O5
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.21
• IUPAC Name: 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid
• SMILES: Cc1cc2oc(C)c(C(=O)NC3CCN(C(=O)O)C(C(C)(C)C)C3(F)F)c2cc1OCc1cccnc1C(F)(F)F
• InChI: InChI=1S/C28H30F5N3O5/c1-14-11-19-17(12-18(14)40-13-16-7-6-9-34-22(16)28(31,32)33)21(15(2)41-19)23(37)35-20-8-10-36(25(38)39)24(26(3,4)5)27(20,29)30/h6-7,9,11-12,20,24H,8,10,13H2,1-5H3,(H,35,37)(H,38,39)
• InChIKey: SKTDKVFMXNLZED-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid (CID 175480779) is 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid is Cc1cc2oc(C)c(C(=O)NC3CCN(C(=O)O)C(C(C)(C)C)C3(F)F)c2cc1OCc1cccnc1C(F)(F)F.

What is the InChIKey of 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid?

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

What are the key properties of 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid?

2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 583.55 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[[2,6-dimethyl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carbonyl]amino]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 175480779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).