8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C23H26F7N5O5 — CID 118745837

About 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745837) has the molecular formula C23H26F7N5O5 and a molecular weight of 585.48 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745837
• Molecular Formula: C23H26F7N5O5
• Molecular Weight: 585.48 g/mol
• Exact Mass: 585.18
• IUPAC Name: 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1ccncc1)C1COC2(CCN(c3ncc(F)cn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24FN5O.2C2HF3O2/c1-24(13-15-2-6-21-7-3-15)17-10-19(26-14-17)4-8-25(9-5-19)18-22-11-16(20)12-23-18;2*3-2(4,5)1(6)7/h2-3,6-7,11-12,17H,4-5,8-10,13-14H2,1H3;2*(H,6,7)
• InChIKey: VHBYQZCMRQULDE-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.48
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 118745837) is 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccncc1)C1COC2(CCN(c3ncc(F)cn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VHBYQZCMRQULDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O.2C2HF3O2/c1-24(13-15-2-6-21-7-3-15)17-10-19(26-14-17)4-8-25(9-5-19)18-22-11-16(20)12-23-18;2*3-2(4,5)1(6)7/h2-3,6-7,11-12,17H,4-5,8-10,13-14H2,1H3;2*(H,6,7).

What are the key properties of 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).