2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 155859520

IUPAC2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCCC2(CN(Cc3cnn(C)c3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-14(2)16(22)21-6-4-5-17(13-21)12-20(7-8-23-17)11-15-9-18-19(3)10-15;3-2(4,5)1(6)7/h9-10,14H,4-8,11-13H2,1-3H3;(H,6,7)
InChIKeyLKXVVFXODFRSCP-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.90
Rot. Bonds3

About 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid

2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155859520) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155859520
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCCC2(CN(Cc3cnn(C)c3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-14(2)16(22)21-6-4-5-17(13-21)12-20(7-8-23-17)11-15-9-18-19(3)10-15;3-2(4,5)1(6)7/h9-10,14H,4-8,11-13H2,1-3H3;(H,6,7)
InChIKeyLKXVVFXODFRSCP-UHFFFAOYSA-N
XLogP1.90
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155859520) is 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CCCC2(CN(Cc3cnn(C)c3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LKXVVFXODFRSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-14(2)16(22)21-6-4-5-17(13-21)12-20(7-8-23-17)11-15-9-18-19(3)10-15;3-2(4,5)1(6)7/h9-10,14H,4-8,11-13H2,1-3H3;(H,6,7).
What are the key properties of 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid?
2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).