1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid)

C23H35F6N5O5 — CID 171692380

About 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid)

1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171692380) has the molecular formula C23H35F6N5O5 and a molecular weight of 575.55 g/mol. Its IUPAC name is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171692380
• Molecular Formula: C23H35F6N5O5
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.25
• IUPAC Name: 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN([C@@H]2CCN(C3CCOCC3)[C@H]2Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H33N5O.2C2HF3O2/c1-21-7-9-23(10-8-21)18-3-6-24(17-4-11-25-12-5-17)19(18)13-16-14-20-22(2)15-16;2*3-2(4,5)1(6)7/h14-15,17-19H,3-13H2,1-2H3;2*(H,6,7)/t18-,19+;;/m1../s1
• InChIKey: MERVBQOSOMYVGI-QNCHGCKQSA-N
• XLogP: 2.10
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid) (CID 171692380) is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid) is CN1CCN([C@@H]2CCN(C3CCOCC3)[C@H]2Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MERVBQOSOMYVGI-QNCHGCKQSA-N. The full InChI is InChI=1S/C19H33N5O.2C2HF3O2/c1-21-7-9-23(10-8-21)18-3-6-24(17-4-11-25-12-5-17)19(18)13-16-14-20-22(2)15-16;2*3-2(4,5)1(6)7/h14-15,17-19H,3-13H2,1-2H3;2*(H,6,7)/t18-,19+;;/m1../s1.

What are the key properties of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid)?

1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.55 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171692380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).