N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C24H26F3N3O5 — CID 155860881

About N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155860881) has the molecular formula C24H26F3N3O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155860881
• Molecular Formula: C24H26F3N3O5
• Molecular Weight: 493.48 g/mol
• Exact Mass: 493.18
• IUPAC Name: N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(C(=O)N2CC3(C2)OCCC3CCNC(=O)c2cccnc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25N3O3.C2HF3O2/c1-16-4-2-5-17(12-16)21(27)25-14-22(15-25)19(8-11-28-22)7-10-24-20(26)18-6-3-9-23-13-18;3-2(4,5)1(6)7/h2-6,9,12-13,19H,7-8,10-11,14-15H2,1H3,(H,24,26);(H,6,7)
• InChIKey: IENYODHGIUWVKP-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155860881) is N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2CC3(C2)OCCC3CCNC(=O)c2cccnc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IENYODHGIUWVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C2HF3O2/c1-16-4-2-5-17(12-16)21(27)25-14-22(15-25)19(8-11-28-22)7-10-24-20(26)18-6-3-9-23-13-18;3-2(4,5)1(6)7/h2-6,9,12-13,19H,7-8,10-11,14-15H2,1H3,(H,24,26);(H,6,7).

What are the key properties of N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3-methylbenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).