1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C23H31F6N7O5 — CID 154924856

About 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924856) has the molecular formula C23H31F6N7O5 and a molecular weight of 599.53 g/mol. Its IUPAC name is 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154924856
• Molecular Formula: C23H31F6N7O5
• Molecular Weight: 599.53 g/mol
• Exact Mass: 599.23
• IUPAC Name: 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(C)nc(N2CCC(Cn3cc(CN4CCC(O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H29N7O.2C2HF3O2/c1-14-9-15(2)21-19(20-14)25-7-3-16(4-8-25)10-26-12-17(22-23-26)11-24-6-5-18(27)13-24;2*3-2(4,5)1(6)7/h9,12,16,18,27H,3-8,10-11,13H2,1-2H3;2*(H,6,7)
• InChIKey: KOBKIZOTCRAROF-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 157.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 154924856) is 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C)nc(N2CCC(Cn3cc(CN4CCC(O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KOBKIZOTCRAROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O.2C2HF3O2/c1-14-9-15(2)21-19(20-14)25-7-3-16(4-8-25)10-26-12-17(22-23-26)11-24-6-5-18(27)13-24;2*3-2(4,5)1(6)7/h9,12,16,18,27H,3-8,10-11,13H2,1-2H3;2*(H,6,7).

What are the key properties of 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).