4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)

C21H27F6N7O4S — CID 154887175

About 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)

4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887175) has the molecular formula C21H27F6N7O4S and a molecular weight of 587.55 g/mol. Its IUPAC name is 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154887175
• Molecular Formula: C21H27F6N7O4S
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.17
• IUPAC Name: 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(Cn3cc(CN4CCSCC4)nn3)CC2)nc1
• InChI: InChI=1S/C17H25N7S.2C2HF3O2/c1-4-18-17(19-5-1)23-6-2-15(3-7-23)12-24-14-16(20-21-24)13-22-8-10-25-11-9-22;2*3-2(4,5)1(6)7/h1,4-5,14-15H,2-3,6-13H2;2*(H,6,7)
• InChIKey: FMKNRCBIMMNQHO-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 137.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid) (CID 154887175) is 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC(Cn3cc(CN4CCSCC4)nn3)CC2)nc1.

What is the InChIKey of 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FMKNRCBIMMNQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7S.2C2HF3O2/c1-4-18-17(19-5-1)23-6-2-15(3-7-23)12-24-14-16(20-21-24)13-22-8-10-25-11-9-22;2*3-2(4,5)1(6)7/h1,4-5,14-15H,2-3,6-13H2;2*(H,6,7).

What are the key properties of 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)?

4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).