N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid

C29H35F3N2O5 — CID 155845289

About N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155845289) has the molecular formula C29H35F3N2O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155845289
• Molecular Formula: C29H35F3N2O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2CCC3(CC2)CC(CC(=O)NCC2CC2)c2ccccc2O3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N2O3.C2HF3O2/c1-31-23-10-8-21(9-11-23)19-29-14-12-27(13-15-29)17-22(16-26(30)28-18-20-6-7-20)24-4-2-3-5-25(24)32-27;3-2(4,5)1(6)7/h2-5,8-11,20,22H,6-7,12-19H2,1H3,(H,28,30);(H,6,7)
• InChIKey: PKBYVOGJWKWQQW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155845289) is N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC3(CC2)CC(CC(=O)NCC2CC2)c2ccccc2O3)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is PKBYVOGJWKWQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3.C2HF3O2/c1-31-23-10-8-21(9-11-23)19-29-14-12-27(13-15-29)17-22(16-26(30)28-18-20-6-7-20)24-4-2-3-5-25(24)32-27;3-2(4,5)1(6)7/h2-5,8-11,20,22H,6-7,12-19H2,1H3,(H,28,30);(H,6,7).

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

N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).