7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C18H23F3N2O3S — CID 155834947

About 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155834947) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155834947
• Molecular Formula: C18H23F3N2O3S
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.14
• IUPAC Name: 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(N2CC3(CCN(CC4CC4)C3)CC2=O)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H22N2OS.C2HF3O2/c1-12-2-5-15(20-12)18-11-16(8-14(18)19)6-7-17(10-16)9-13-3-4-13;3-2(4,5)1(6)7/h2,5,13H,3-4,6-11H2,1H3;(H,6,7)
• InChIKey: WZGLRDNEFFBKCL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155834947) is 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(N2CC3(CCN(CC4CC4)C3)CC2=O)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is WZGLRDNEFFBKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.C2HF3O2/c1-12-2-5-15(20-12)18-11-16(8-14(18)19)6-7-17(10-16)9-13-3-4-13;3-2(4,5)1(6)7/h2,5,13H,3-4,6-11H2,1H3;(H,6,7).

What are the key properties of 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).