2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C21H22F3N3O4S — CID 155823920

About 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155823920) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155823920
• Molecular Formula: C21H22F3N3O4S
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.13
• IUPAC Name: 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC2(CC1)CCN(Cc1ccccn1)C2=O
• InChI: InChI=1S/C19H21N3O2S.C2HF3O2/c23-17(16-5-3-13-25-16)21-10-6-19(7-11-21)8-12-22(18(19)24)14-15-4-1-2-9-20-15;3-2(4,5)1(6)7/h1-5,9,13H,6-8,10-12,14H2;(H,6,7)
• InChIKey: FILVIYROYSJALX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155823920) is 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC2(CC1)CCN(Cc1ccccn1)C2=O.

What is the InChIKey of 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is FILVIYROYSJALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.C2HF3O2/c23-17(16-5-3-13-25-16)21-10-6-19(7-11-21)8-12-22(18(19)24)14-15-4-1-2-9-20-15;3-2(4,5)1(6)7/h1-5,9,13H,6-8,10-12,14H2;(H,6,7).

What are the key properties of 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 469.49 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).