N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide

C27H32ClFN2O5 — CID 68963453

About N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide

N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide (PubChem CID 68963453) has the molecular formula C27H32ClFN2O5 and a molecular weight of 519.01 g/mol. Its IUPAC name is N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide
• PubChem CID: 68963453
• Molecular Formula: C27H32ClFN2O5
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.20
• IUPAC Name: N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide
• SMILES: O=C(Nc1cc(Cl)c(O)cc1OCC(O)CN1CCC2(CC1)Cc1cc(F)ccc1O2)C1CCCC1
• InChI: InChI=1S/C27H32ClFN2O5/c28-21-12-22(30-26(34)17-3-1-2-4-17)25(13-23(21)33)35-16-20(32)15-31-9-7-27(8-10-31)14-18-11-19(29)5-6-24(18)36-27/h5-6,11-13,17,20,32-33H,1-4,7-10,14-16H2,(H,30,34)
• InChIKey: BZJHGZLITVDVBJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide?

The IUPAC name of N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide (CID 68963453) is N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide?

The canonical SMILES for N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide is O=C(Nc1cc(Cl)c(O)cc1OCC(O)CN1CCC2(CC1)Cc1cc(F)ccc1O2)C1CCCC1.

What is the InChIKey of N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide?

The InChIKey is BZJHGZLITVDVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O5/c28-21-12-22(30-26(34)17-3-1-2-4-17)25(13-23(21)33)35-16-20(32)15-31-9-7-27(8-10-31)14-18-11-19(29)5-6-24(18)36-27/h5-6,11-13,17,20,32-33H,1-4,7-10,14-16H2,(H,30,34).

What are the key properties of N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide?

N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide has a molecular weight of 519.01 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]cyclopentanecarboxamide is sourced from PubChem (CID 68963453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).