N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide

C26H32F3N5O3 — CID 138750948

About N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide

N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide (PubChem CID 138750948) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide
• PubChem CID: 138750948
• Molecular Formula: C26H32F3N5O3
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.25
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide
• SMILES: Cc1nc(CC(=O)NC23CCN(CC2)CC3)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C26H32F3N5O3/c1-16(18-4-3-5-19(14-18)26(27,28)29)30-23-22(24-36-12-13-37-24)20(31-17(2)32-23)15-21(35)33-25-6-9-34(10-7-25)11-8-25/h3-5,14,16,24H,6-13,15H2,1-2H3,(H,33,35)(H,30,31,32)/t16-/m1/s1
• InChIKey: QKEGRDGYXSCQKN-MRXNPFEDSA-N
• XLogP: 3.92
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide (CID 138750948) is N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide is Cc1nc(CC(=O)NC23CCN(CC2)CC3)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide?

The InChIKey is QKEGRDGYXSCQKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-16(18-4-3-5-19(14-18)26(27,28)29)30-23-22(24-36-12-13-37-24)20(31-17(2)32-23)15-21(35)33-25-6-9-34(10-7-25)11-8-25/h3-5,14,16,24H,6-13,15H2,1-2H3,(H,33,35)(H,30,31,32)/t16-/m1/s1.

What are the key properties of N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide?

N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide has a molecular weight of 519.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-4-yl)-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 138750948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).