[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone

C27H32ClFN2O5 — CID 68957652

About [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone

[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 68957652) has the molecular formula C27H32ClFN2O5 and a molecular weight of 519.01 g/mol. Its IUPAC name is [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone
• PubChem CID: 68957652
• Molecular Formula: C27H32ClFN2O5
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.20
• IUPAC Name: [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone
• SMILES: O=C(c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(F)CC1
• InChI: InChI=1S/C27H32ClFN2O5/c28-19-1-4-24-18(13-19)15-27(36-24)7-11-30(12-8-27)16-22(33)17-35-25-14-21(32)2-3-23(25)26(34)31-9-5-20(29)6-10-31/h1-4,13-14,20,22,32-33H,5-12,15-17H2/t22-/m1/s1
• InChIKey: FFVLPMQXUGWQFR-JOCHJYFZSA-N
• XLogP: 3.83
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone?

The IUPAC name of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone (CID 68957652) is [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone.

What is the SMILES notation for [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone?

The canonical SMILES for [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone is O=C(c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(F)CC1.

What is the InChIKey of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone?

The InChIKey is FFVLPMQXUGWQFR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32ClFN2O5/c28-19-1-4-24-18(13-19)15-27(36-24)7-11-30(12-8-27)16-22(33)17-35-25-14-21(32)2-3-23(25)26(34)31-9-5-20(29)6-10-31/h1-4,13-14,20,22,32-33H,5-12,15-17H2/t22-/m1/s1.

What are the key properties of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone?

[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 519.01 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-(4-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 68957652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).