6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

C24H25F3N6O3 — CID 166250400

IUPAC6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ncn(-c2ccccc2)n1)N1CC2(CN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N6O.C2HF3O2/c29-21(23-11-20-24-17-28(25-20)19-9-5-2-6-10-19)27-15-22(16-27)13-26(14-22)12-18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1-10,17H,11-16H2,(H,23,29);(H,6,7)
InChIKeyFQDQODZBIHWNQT-UHFFFAOYSA-N
MW502.50 g/mol
LogP2.93
Rot. Bonds5

About 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166250400) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166250400
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ncn(-c2ccccc2)n1)N1CC2(CN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N6O.C2HF3O2/c29-21(23-11-20-24-17-28(25-20)19-9-5-2-6-10-19)27-15-22(16-27)13-26(14-22)12-18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1-10,17H,11-16H2,(H,23,29);(H,6,7)
InChIKeyFQDQODZBIHWNQT-UHFFFAOYSA-N
XLogP2.93
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;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

Related Compounds

1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015624
N-[(3-fluorophenyl)methyl]-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155833299
7-acetyl-N-benzyl-2,7-diazaspiro[3.4]octane-2-carboxamide
CID 97472653
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
1-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-(3-hydroxyoxolan-3-yl)ethanone
CID 154869978
N-(1-benzylpiperidin-4-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692501
2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 166240208
(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone
CID 138007702
N-phenyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane-7-carboxamide
CID 97392794
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029
pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 171672638
N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155856334

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 166250400) is 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ncn(-c2ccccc2)n1)N1CC2(CN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FQDQODZBIHWNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O.C2HF3O2/c29-21(23-11-20-24-17-28(25-20)19-9-5-2-6-10-19)27-15-22(16-27)13-26(14-22)12-18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1-10,17H,11-16H2,(H,23,29);(H,6,7).
What are the key properties of 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 502.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166250400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).