2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

C25H27F6N3O5 — CID 118746299

IUPAC2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCC3(CCN(Cc4ccccn4)C3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O.2C2HF3O2/c1-17-5-4-6-18(13-17)14-24-12-9-21(20(24)25)8-11-23(16-21)15-19-7-2-3-10-22-19;2*3-2(4,5)1(6)7/h2-7,10,13H,8-9,11-12,14-16H2,1H3;2*(H,6,7)
InChIKeyXZBNLWWWTLKGGH-UHFFFAOYSA-N
MW563.50 g/mol
LogP4.28
Rot. Bonds4

About 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746299) has the molecular formula C25H27F6N3O5 and a molecular weight of 563.50 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746299
Molecular FormulaC25H27F6N3O5
Molecular Weight563.50 g/mol
Exact Mass563.19
IUPAC Name2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCC3(CCN(Cc4ccccn4)C3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O.2C2HF3O2/c1-17-5-4-6-18(13-17)14-24-12-9-21(20(24)25)8-11-23(16-21)15-19-7-2-3-10-22-19;2*3-2(4,5)1(6)7/h2-7,10,13H,8-9,11-12,14-16H2,1H3;2*(H,6,7)
InChIKeyXZBNLWWWTLKGGH-UHFFFAOYSA-N
XLogP4.28
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 118746299) is 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCC3(CCN(Cc4ccccn4)C3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XZBNLWWWTLKGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.2C2HF3O2/c1-17-5-4-6-18(13-17)14-24-12-9-21(20(24)25)8-11-23(16-21)15-19-7-2-3-10-22-19;2*3-2(4,5)1(6)7/h2-7,10,13H,8-9,11-12,14-16H2,1H3;2*(H,6,7).
What are the key properties of 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).