N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C29H35F6N3O5 — CID 155837322

About N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837322) has the molecular formula C29H35F6N3O5 and a molecular weight of 619.60 g/mol. Its IUPAC name is N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837322
• Molecular Formula: C29H35F6N3O5
• Molecular Weight: 619.60 g/mol
• Exact Mass: 619.25
• IUPAC Name: N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)C(=O)CC1CC2(CCN(Cc3ccncc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O.2C2HF3O2/c1-3-28(4-2)24(29)17-21-18-25(23-8-6-5-7-22(21)23)11-15-27(16-12-25)19-20-9-13-26-14-10-20;2*3-2(4,5)1(6)7/h5-10,13-14,21H,3-4,11-12,15-19H2,1-2H3;2*(H,6,7)
• InChIKey: YAHWYJOLDFNTQN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155837322) is N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)C(=O)CC1CC2(CCN(Cc3ccncc3)CC2)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YAHWYJOLDFNTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O.2C2HF3O2/c1-3-28(4-2)24(29)17-21-18-25(23-8-6-5-7-22(21)23)11-15-27(16-12-25)19-20-9-13-26-14-10-20;2*3-2(4,5)1(6)7/h5-10,13-14,21H,3-4,11-12,15-19H2,1-2H3;2*(H,6,7).

What are the key properties of N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 619.60 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).