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

C26H29F6N3O6 — CID 155836773

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

N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836773) has the molecular formula C26H29F6N3O6 and a molecular weight of 593.52 g/mol. Its IUPAC name is N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155836773
• Molecular Formula: C26H29F6N3O6
• Molecular Weight: 593.52 g/mol
• Exact Mass: 593.20
• IUPAC Name: N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccccc1CN1CC2(C1)OCCC2CCNC(=O)c1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N3O2.2C2HF3O2/c1-17-4-2-3-5-19(17)14-25-15-22(16-25)20(9-13-27-22)8-12-24-21(26)18-6-10-23-11-7-18;2*3-2(4,5)1(6)7/h2-7,10-11,20H,8-9,12-16H2,1H3,(H,24,26);2*(H,6,7)
• InChIKey: LUEFDWZIVWTJKG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155836773) is N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccccc1CN1CC2(C1)OCCC2CCNC(=O)c1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is LUEFDWZIVWTJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.2C2HF3O2/c1-17-4-2-3-5-19(17)14-25-15-22(16-25)20(9-13-27-22)8-12-24-21(26)18-6-10-23-11-7-18;2*3-2(4,5)1(6)7/h2-7,10-11,20H,8-9,12-16H2,1H3,(H,24,26);2*(H,6,7).

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

N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 593.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).