N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)

C22H34F6N4O5 — CID 118963099

About N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)

N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118963099) has the molecular formula C22H34F6N4O5 and a molecular weight of 548.53 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118963099
• Molecular Formula: C22H34F6N4O5
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.24
• IUPAC Name: N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNCCN(C)Cc1cn[nH]c1C1CCC2(CCCCO2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H32N4O.2C2HF3O2/c1-19-10-11-22(2)14-16-13-20-21-17(16)15-5-8-18(9-6-15)7-3-4-12-23-18;2*3-2(4,5)1(6)7/h13,15,19H,3-12,14H2,1-2H3,(H,20,21);2*(H,6,7)
• InChIKey: MVVQGJDDMFNPEQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 127.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) (CID 118963099) is N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) is CNCCN(C)Cc1cn[nH]c1C1CCC2(CCCCO2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MVVQGJDDMFNPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.2C2HF3O2/c1-19-10-11-22(2)14-16-13-20-21-17(16)15-5-8-18(9-6-15)7-3-4-12-23-18;2*3-2(4,5)1(6)7/h13,15,19H,3-12,14H2,1-2H3,(H,20,21);2*(H,6,7).

What are the key properties of N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dimethyl-N'-[[5-(1-oxaspiro[5.5]undecan-9-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118963099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).