N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C23H36F6N4O5 — CID 155840460

About N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840460) has the molecular formula C23H36F6N4O5 and a molecular weight of 562.55 g/mol. Its IUPAC name is N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840460
• Molecular Formula: C23H36F6N4O5
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.26
• IUPAC Name: N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)CC1CCC2(CCN(Cc3cnn(C)c3)CC2)CO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H34N4O.2C2HF3O2/c1-16(2)21(3)14-18-5-6-19(15-24-18)7-9-23(10-8-19)13-17-11-20-22(4)12-17;2*3-2(4,5)1(6)7/h11-12,16,18H,5-10,13-15H2,1-4H3;2*(H,6,7)
• InChIKey: MFIGZCBOOLVPKE-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155840460) is N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)CC1CCC2(CCN(Cc3cnn(C)c3)CC2)CO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MFIGZCBOOLVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.2C2HF3O2/c1-16(2)21(3)14-18-5-6-19(15-24-18)7-9-23(10-8-19)13-17-11-20-22(4)12-17;2*3-2(4,5)1(6)7/h11-12,16,18H,5-10,13-15H2,1-4H3;2*(H,6,7).

What are the key properties of N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).