1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C21H31F3N4O4 — CID 118742341

IUPAC1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2cnn(C)c2)C12CCN(CC1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-14-16(12-20-21)17-11-18(24)22(2)19(17)5-7-23(8-6-19)13-15-3-9-25-10-4-15;3-2(4,5)1(6)7/h12,14-15,17H,3-11,13H2,1-2H3;(H,6,7)
InChIKeyVQLNNDRWITZKDO-UHFFFAOYSA-N
MW460.50 g/mol
LogP2.26
Rot. Bonds3

About 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742341) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742341
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2cnn(C)c2)C12CCN(CC1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-14-16(12-20-21)17-11-18(24)22(2)19(17)5-7-23(8-6-19)13-15-3-9-25-10-4-15;3-2(4,5)1(6)7/h12,14-15,17H,3-11,13H2,1-2H3;(H,6,7)
InChIKeyVQLNNDRWITZKDO-UHFFFAOYSA-N
XLogP2.26
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742341) is 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CC(c2cnn(C)c2)C12CCN(CC1CCOCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VQLNNDRWITZKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.C2HF3O2/c1-21-14-16(12-20-21)17-11-18(24)22(2)19(17)5-7-23(8-6-19)13-15-3-9-25-10-4-15;3-2(4,5)1(6)7/h12,14-15,17H,3-11,13H2,1-2H3;(H,6,7).
What are the key properties of 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).