3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C18H25F3N2O3 — CID 155842690

About 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155842690) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155842690
• Molecular Formula: C18H25F3N2O3
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.18
• IUPAC Name: 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C1COC2(CCN(Cc3cccnc3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N2O.C2HF3O2/c1-13(2)15-8-16(19-11-15)5-7-18(12-16)10-14-4-3-6-17-9-14;3-2(4,5)1(6)7/h3-4,6,9,13,15H,5,7-8,10-12H2,1-2H3;(H,6,7)
• InChIKey: JFLAGLUAXQMZRZ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155842690) is 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is CC(C)C1COC2(CCN(Cc3cccnc3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is JFLAGLUAXQMZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.C2HF3O2/c1-13(2)15-8-16(19-11-15)5-7-18(12-16)10-14-4-3-6-17-9-14;3-2(4,5)1(6)7/h3-4,6,9,13,15H,5,7-8,10-12H2,1-2H3;(H,6,7).

What are the key properties of 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 374.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).