1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

C21H27F3N4O4 — CID 118742201

IUPAC1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)N1CCC2(CC1)C(=O)NCCN2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c24-17-19(8-11-22(12-9-19)18(25)21-16-6-7-16)23(13-10-20-17)14-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16H,6-14H2,(H,20,24)(H,21,25);(H,6,7)
InChIKeyHFHDIKKNBHLZFP-UHFFFAOYSA-N
MW456.47 g/mol
LogP1.96
Rot. Bonds3

About 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid

1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118742201) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118742201
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CC1)N1CCC2(CC1)C(=O)NCCN2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2.C2HF3O2/c24-17-19(8-11-22(12-9-19)18(25)21-16-6-7-16)23(13-10-20-17)14-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16H,6-14H2,(H,20,24)(H,21,25);(H,6,7)
InChIKeyHFHDIKKNBHLZFP-UHFFFAOYSA-N
XLogP1.96
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid (CID 118742201) is 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CC1)N1CCC2(CC1)C(=O)NCCN2Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HFHDIKKNBHLZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.C2HF3O2/c24-17-19(8-11-22(12-9-19)18(25)21-16-6-7-16)23(13-10-20-17)14-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16H,6-14H2,(H,20,24)(H,21,25);(H,6,7).
What are the key properties of 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid?
1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-cyclopropyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).