2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

C23H27F6N5O5 — CID 118746424

IUPAC2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.2C2HF3O2/c1-21-13-18(25)24(17-10-20-22(2)12-17)15-19(21)8-9-23(14-19)11-16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-7,10,12H,8-9,11,13-15H2,1-2H3;2*(H,6,7)
InChIKeyHAGZQZPNLOFQRC-UHFFFAOYSA-N
MW567.49 g/mol
LogP2.61
Rot. Bonds3

About 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746424) has the molecular formula C23H27F6N5O5 and a molecular weight of 567.49 g/mol. Its IUPAC name is 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746424
Molecular FormulaC23H27F6N5O5
Molecular Weight567.49 g/mol
Exact Mass567.19
IUPAC Name2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.2C2HF3O2/c1-21-13-18(25)24(17-10-20-22(2)12-17)15-19(21)8-9-23(14-19)11-16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-7,10,12H,8-9,11,13-15H2,1-2H3;2*(H,6,7)
InChIKeyHAGZQZPNLOFQRC-UHFFFAOYSA-N
XLogP2.61
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (CID 118746424) is 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is CN1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HAGZQZPNLOFQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.2C2HF3O2/c1-21-13-18(25)24(17-10-20-22(2)12-17)15-19(21)8-9-23(14-19)11-16-6-4-3-5-7-16;2*3-2(4,5)1(6)7/h3-7,10,12H,8-9,11,13-15H2,1-2H3;2*(H,6,7).
What are the key properties of 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.49 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).