N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide

C26H26F5N3O4 — CID 123301540

About N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide

N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide (PubChem CID 123301540) has the molecular formula C26H26F5N3O4 and a molecular weight of 539.50 g/mol. Its IUPAC name is N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide
• PubChem CID: 123301540
• Molecular Formula: C26H26F5N3O4
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)nc1)C(F)(F)c1cc2cc(C(F)(F)F)ccc2o1
• InChI: InChI=1S/C26H26F5N3O4/c27-25(28,21-12-16-11-17(26(29,30)31)4-7-20(16)38-21)24(36)33-19(14-34-9-1-2-10-34)23(35)15-3-8-22(32-13-15)37-18-5-6-18/h3-4,7-8,11-13,18-19,23,35H,1-2,5-6,9-10,14H2,(H,33,36)
• InChIKey: TURXNDNEOIWFTP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide?

The IUPAC name of N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide (CID 123301540) is N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide.

What is the SMILES notation for N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide?

The canonical SMILES for N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)nc1)C(F)(F)c1cc2cc(C(F)(F)F)ccc2o1.

What is the InChIKey of N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide?

The InChIKey is TURXNDNEOIWFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N3O4/c27-25(28,21-12-16-11-17(26(29,30)31)4-7-20(16)38-21)24(36)33-19(14-34-9-1-2-10-34)23(35)15-3-8-22(32-13-15)37-18-5-6-18/h3-4,7-8,11-13,18-19,23,35H,1-2,5-6,9-10,14H2,(H,33,36).

What are the key properties of N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide?

N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide has a molecular weight of 539.50 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-cyclopropyloxy-3-pyridinyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]acetamide is sourced from PubChem (CID 123301540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).