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

C22H32F3N3O5 — CID 155835795

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

1-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155835795) has the molecular formula C22H32F3N3O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is 1-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155835795
• Molecular Formula: C22H32F3N3O5
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.23
• IUPAC Name: 1-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cccc1C(=O)NCCC1CCOC12CN(CC1CCOCC1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H31N3O3.C2HF3O2/c1-22-9-2-3-18(22)19(24)21-8-4-17-7-12-26-20(17)14-23(15-20)13-16-5-10-25-11-6-16;3-2(4,5)1(6)7/h2-3,9,16-17H,4-8,10-15H2,1H3,(H,21,24);(H,6,7)
• InChIKey: MXNLSFIPXNXDAK-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155835795) is 1-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)NCCC1CCOC12CN(CC1CCOCC1)C2.O=C(O)C(F)(F)F.

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

The InChIKey is MXNLSFIPXNXDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.C2HF3O2/c1-22-9-2-3-18(22)19(24)21-8-4-17-7-12-26-20(17)14-23(15-20)13-16-5-10-25-11-6-16;3-2(4,5)1(6)7/h2-3,9,16-17H,4-8,10-15H2,1H3,(H,21,24);(H,6,7).

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

1-methyl-N-[2-[2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.51 g/mol, XLogP of 2.30, 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-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).