[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone

C27H32F2N2O3 — CID 46893471

About [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone

[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46893471) has the molecular formula C27H32F2N2O3 and a molecular weight of 470.56 g/mol. Its IUPAC name is [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

• Compound Name: [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
• PubChem CID: 46893471
• Molecular Formula: C27H32F2N2O3
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.24
• IUPAC Name: [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
• SMILES: COc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1CC(F)F
• InChI: InChI=1S/C27H32F2N2O3/c1-33-23-9-5-8-21-25(23)34-13-11-27(21)17-30-16-22(27)26(32)31-12-10-19(14-20(31)15-24(28)29)18-6-3-2-4-7-18/h2-9,19-20,22,24,30H,10-17H2,1H3/t19?,20?,22-,27-/m0/s1
• InChIKey: MWNOZGQXPLAQTM-BYTJDCDWSA-N
• XLogP: 4.36
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?

The IUPAC name of [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 46893471) is [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.

What is the SMILES notation for [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?

The canonical SMILES for [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is COc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1CC(F)F.

What is the InChIKey of [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?

The InChIKey is MWNOZGQXPLAQTM-BYTJDCDWSA-N. The full InChI is InChI=1S/C27H32F2N2O3/c1-33-23-9-5-8-21-25(23)34-13-11-27(21)17-30-16-22(27)26(32)31-12-10-19(14-20(31)15-24(28)29)18-6-3-2-4-7-18/h2-9,19-20,22,24,30H,10-17H2,1H3/t19?,20?,22-,27-/m0/s1.

What are the key properties of [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?

[2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 470.56 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-difluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46893471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).