methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

C20H18F5NO3 — CID 166896282

About methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (PubChem CID 166896282) has the molecular formula C20H18F5NO3 and a molecular weight of 415.36 g/mol. Its IUPAC name is methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
• PubChem CID: 166896282
• Molecular Formula: C20H18F5NO3
• Molecular Weight: 415.36 g/mol
• Exact Mass: 415.12
• IUPAC Name: methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
• SMILES: COC(=O)C1=C(CF)NC2=C(C(=O)CC2)[C@H]1Cc1cccc(F)c1CC(F)(F)F
• InChI: InChI=1S/C20H18F5NO3/c1-29-19(28)18-11(17-14(5-6-16(17)27)26-15(18)9-21)7-10-3-2-4-13(22)12(10)8-20(23,24)25/h2-4,11,26H,5-9H2,1H3/t11-/m1/s1
• InChIKey: BBPGQBKCHCHKPW-LLVKDONJSA-N
• XLogP: 3.71
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.36
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?

The IUPAC name of methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (CID 166896282) is methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.

What is the SMILES notation for methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?

The canonical SMILES for methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is COC(=O)C1=C(CF)NC2=C(C(=O)CC2)[C@H]1Cc1cccc(F)c1CC(F)(F)F.

What is the InChIKey of methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?

The InChIKey is BBPGQBKCHCHKPW-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18F5NO3/c1-29-19(28)18-11(17-14(5-6-16(17)27)26-15(18)9-21)7-10-3-2-4-13(22)12(10)8-20(23,24)25/h2-4,11,26H,5-9H2,1H3/t11-/m1/s1.

What are the key properties of methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?

methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate has a molecular weight of 415.36 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-2-(fluoromethyl)-4-[[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 166896282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).