2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane

C54H56Cl2F4N6O6 — CID 158893531

About 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane

2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane (PubChem CID 158893531) has the molecular formula C54H56Cl2F4N6O6 and a molecular weight of 1031.98 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane
• PubChem CID: 158893531
• Molecular Formula: C54H56Cl2F4N6O6
• Molecular Weight: 1031.98 g/mol
• Exact Mass: 1030.36
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane
• SMILES: C.C.O=C(N[C@H](CN1CCCC1)[C@@H](O)c1ccc2ncccc2c1)C(F)(F)c1cc2cc(Cl)ccc2o1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2ncccc2c1)C(F)(F)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/2C26H24ClF2N3O3.2CH4/c2*27-19-6-8-22-18(13-19)14-23(35-22)26(28,29)25(34)31-21(15-32-10-1-2-11-32)24(33)17-5-7-20-16(12-17)4-3-9-30-20;;/h2*3-9,12-14,21,24,33H,1-2,10-11,15H2,(H,31,34);2*1H4/t21-,24+;21-,24-;;/m11../s1
• InChIKey: JENSTPUFYXVLMZ-JDFBNPMGSA-N
• XLogP: 11.35
• TPSA: 157.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.98
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane (CID 158893531) is 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane.

What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane?

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane is C.C.O=C(N[C@H](CN1CCCC1)[C@@H](O)c1ccc2ncccc2c1)C(F)(F)c1cc2cc(Cl)ccc2o1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2ncccc2c1)C(F)(F)c1cc2cc(Cl)ccc2o1.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane?

The InChIKey is JENSTPUFYXVLMZ-JDFBNPMGSA-N. The full InChI is InChI=1S/2C26H24ClF2N3O3.2CH4/c2*27-19-6-8-22-18(13-19)14-23(35-22)26(28,29)25(34)31-21(15-32-10-1-2-11-32)24(33)17-5-7-20-16(12-17)4-3-9-30-20;;/h2*3-9,12-14,21,24,33H,1-2,10-11,15H2,(H,31,34);2*1H4/t21-,24+;21-,24-;;/m11../s1.

What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane?

2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane has a molecular weight of 1031.98 g/mol, XLogP of 11.35, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1S,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoro-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-quinolin-6-ylpropan-2-yl]acetamide;methane is sourced from PubChem (CID 158893531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).