1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C23H29F3N4O4 — CID 155823682

About 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155823682) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155823682
• Molecular Formula: C23H29F3N4O4
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.21
• IUPAC Name: 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2CC3(C2)OCCC3CCNC(=O)c2nccn2C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N4O2.C2HF3O2/c1-16-3-5-17(6-4-16)13-25-14-21(15-25)18(8-12-27-21)7-9-23-20(26)19-22-10-11-24(19)2;3-2(4,5)1(6)7/h3-6,10-11,18H,7-9,12-15H2,1-2H3,(H,23,26);(H,6,7)
• InChIKey: CMJDWZQAXOVRQQ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155823682) is 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC3(C2)OCCC3CCNC(=O)c2nccn2C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CMJDWZQAXOVRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C2HF3O2/c1-16-3-5-17(6-4-16)13-25-14-21(15-25)18(8-12-27-21)7-9-23-20(26)19-22-10-11-24(19)2;3-2(4,5)1(6)7/h3-6,10-11,18H,7-9,12-15H2,1-2H3,(H,23,26);(H,6,7).

What are the key properties of 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).