[N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate

C24H24ClF4N3O7 — CID 87636289

About [N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate

[N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate (PubChem CID 87636289) has the molecular formula C24H24ClF4N3O7 and a molecular weight of 577.92 g/mol. Its IUPAC name is [N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate
• PubChem CID: 87636289
• Molecular Formula: C24H24ClF4N3O7
• Molecular Weight: 577.92 g/mol
• Exact Mass: 577.12
• IUPAC Name: [N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate
• SMILES: NC(=O)N(OC(=O)C(F)(F)F)c1cc(Cl)c(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2
• InChI: InChI=1S/C24H24ClF4N3O7/c25-16-8-17(32(22(30)36)39-21(35)24(27,28)29)20(9-18(16)34)37-12-15(33)11-31-5-3-23(4-6-31)10-13-7-14(26)1-2-19(13)38-23/h1-2,7-9,15,33-34H,3-6,10-12H2,(H2,30,36)/t15-/m1/s1
• InChIKey: DWQOSSQVBUCZDQ-OAHLLOKOSA-N
• XLogP: 3.30
• TPSA: 134.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.92
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate (CID 87636289) is [N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate is NC(=O)N(OC(=O)C(F)(F)F)c1cc(Cl)c(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2.

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

The InChIKey is DWQOSSQVBUCZDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24ClF4N3O7/c25-16-8-17(32(22(30)36)39-21(35)24(27,28)29)20(9-18(16)34)37-12-15(33)11-31-5-3-23(4-6-31)10-13-7-14(26)1-2-19(13)38-23/h1-2,7-9,15,33-34H,3-6,10-12H2,(H2,30,36)/t15-/m1/s1.

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

[N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate has a molecular weight of 577.92 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N-carbamoyl-5-chloro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87636289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).