N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid

C26H31F3N2O4S — CID 155833902

About N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid

N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155833902) has the molecular formula C26H31F3N2O4S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155833902
• Molecular Formula: C26H31F3N2O4S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.20
• IUPAC Name: N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(CC1CC2(CCN(Cc3cccs3)CC2)Oc2ccccc21)NC1CCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30N2O2S.C2HF3O2/c27-23(25-19-5-3-6-19)15-18-16-24(28-22-9-2-1-8-21(18)22)10-12-26(13-11-24)17-20-7-4-14-29-20;3-2(4,5)1(6)7/h1-2,4,7-9,14,18-19H,3,5-6,10-13,15-17H2,(H,25,27);(H,6,7)
• InChIKey: MPNPCHBKSJXOLW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155833902) is N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid is O=C(CC1CC2(CCN(Cc3cccs3)CC2)Oc2ccccc21)NC1CCC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is MPNPCHBKSJXOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S.C2HF3O2/c27-23(25-19-5-3-6-19)15-18-16-24(28-22-9-2-1-8-21(18)22)10-12-26(13-11-24)17-20-7-4-14-29-20;3-2(4,5)1(6)7/h1-2,4,7-9,14,18-19H,3,5-6,10-13,15-17H2,(H,25,27);(H,6,7).

What are the key properties of N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid?

N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.61 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).