N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O5 — CID 154884879

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154884879) has the molecular formula C22H30F6N4O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154884879
• Molecular Formula: C22H30F6N4O5
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1n[nH]c(C)c1CN(C)CC1CCCN(Cc2ccco2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4O.2C2HF3O2/c1-14-18(15(2)20-19-14)13-21(3)10-16-6-4-8-22(11-16)12-17-7-5-9-23-17;2*3-2(4,5)1(6)7/h5,7,9,16H,4,6,8,10-13H2,1-3H3,(H,19,20);2*(H,6,7)
• InChIKey: MZMHMWWJQIEIID-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 122.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 154884879) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) is Cc1n[nH]c(C)c1CN(C)CC1CCCN(Cc2ccco2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MZMHMWWJQIEIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.2C2HF3O2/c1-14-18(15(2)20-19-14)13-21(3)10-16-6-4-8-22(11-16)12-17-7-5-9-23-17;2*3-2(4,5)1(6)7/h5,7,9,16H,4,6,8,10-13H2,1-3H3,(H,19,20);2*(H,6,7).

What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)?

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154884879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).