8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone

C21H23F3N4O2 — CID 170311691

About 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone (PubChem CID 170311691) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone
• PubChem CID: 170311691
• Molecular Formula: C21H23F3N4O2
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.18
• IUPAC Name: 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone
• SMILES: C[C@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1c(F)cc(F)cc1F
• InChI: InChI=1S/C21H23F3N4O2/c1-13(18-16(23)8-15(22)9-17(18)24)27-20-25-10-14(11-26-20)19(29)28-5-2-21(12-28)3-6-30-7-4-21/h8-11,13H,2-7,12H2,1H3,(H,25,26,27)/t13-/m0/s1
• InChIKey: RVSPSZSMDJFHNW-ZDUSSCGKSA-N
• XLogP: 3.71
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone?

The IUPAC name of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone (CID 170311691) is 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone.

What is the SMILES notation for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone?

The canonical SMILES for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone is C[C@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1c(F)cc(F)cc1F.

What is the InChIKey of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone?

The InChIKey is RVSPSZSMDJFHNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-13(18-16(23)8-15(22)9-17(18)24)27-20-25-10-14(11-26-20)19(29)28-5-2-21(12-28)3-6-30-7-4-21/h8-11,13H,2-7,12H2,1H3,(H,25,26,27)/t13-/m0/s1.

What are the key properties of 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone?

8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 420.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 170311691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).