N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C25H27F6N3O6 — CID 118745634

About N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745634) has the molecular formula C25H27F6N3O6 and a molecular weight of 579.49 g/mol. Its IUPAC name is N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745634
• Molecular Formula: C25H27F6N3O6
• Molecular Weight: 579.49 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NC1CC2(CCN(CCO)CC2)c2ccccc21)c1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H25N3O2.2C2HF3O2/c25-14-13-24-11-7-21(8-12-24)15-19(17-3-1-2-4-18(17)21)23-20(26)16-5-9-22-10-6-16;2*3-2(4,5)1(6)7/h1-6,9-10,19,25H,7-8,11-15H2,(H,23,26);2*(H,6,7)
• InChIKey: FUTXELSDXFDJPI-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 140.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.49
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118745634) is N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC1CC2(CCN(CCO)CC2)c2ccccc21)c1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FUTXELSDXFDJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.2C2HF3O2/c25-14-13-24-11-7-21(8-12-24)15-19(17-3-1-2-4-18(17)21)23-20(26)16-5-9-22-10-6-16;2*3-2(4,5)1(6)7/h1-6,9-10,19,25H,7-8,11-15H2,(H,23,26);2*(H,6,7).

What are the key properties of N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).