N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid

C24H26ClF3N2O7 — CID 25057687

About N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 25057687) has the molecular formula C24H26ClF3N2O7 and a molecular weight of 546.93 g/mol. Its IUPAC name is N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 25057687
• Molecular Formula: C24H26ClF3N2O7
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.14
• IUPAC Name: N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)Nc1ccccc1OC[C@H](O)CN1CCC2(CC1)Oc1ccc(Cl)cc1O2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25ClN2O5.C2HF3O2/c1-15(26)24-18-4-2-3-5-19(18)28-14-17(27)13-25-10-8-22(9-11-25)29-20-7-6-16(23)12-21(20)30-22;3-2(4,5)1(6)7/h2-7,12,17,27H,8-11,13-14H2,1H3,(H,24,26);(H,6,7)/t17-;/m1./s1
• InChIKey: SCPIKAHDFBMLFH-UNTBIKODSA-N
• XLogP: 3.93
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 25057687) is N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccccc1OC[C@H](O)CN1CCC2(CC1)Oc1ccc(Cl)cc1O2.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is SCPIKAHDFBMLFH-UNTBIKODSA-N. The full InChI is InChI=1S/C22H25ClN2O5.C2HF3O2/c1-15(26)24-18-4-2-3-5-19(18)28-14-17(27)13-25-10-8-22(9-11-25)29-20-7-6-16(23)12-21(20)30-22;3-2(4,5)1(6)7/h2-7,12,17,27H,8-11,13-14H2,1H3,(H,24,26);(H,6,7)/t17-;/m1./s1.

What are the key properties of N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid?

N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.93 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25057687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).