4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C24H26F3N5O3 — CID 167939681

IUPAC4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCC2(CCNCC2)C1NCc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C22H25N5O.C2HF3O2/c28-21-20(22(14-25-21)9-11-23-12-10-22)24-13-16-5-7-17(8-6-16)27-15-26-18-3-1-2-4-19(18)27;3-2(4,5)1(6)7/h1-8,15,20,23-24H,9-14H2,(H,25,28);(H,6,7)
InChIKeyOBJXEUJFHBMTPF-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.62
Rot. Bonds4

About 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 167939681) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID167939681
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCC2(CCNCC2)C1NCc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C22H25N5O.C2HF3O2/c28-21-20(22(14-25-21)9-11-23-12-10-22)24-13-16-5-7-17(8-6-16)27-15-26-18-3-1-2-4-19(18)27;3-2(4,5)1(6)7/h1-8,15,20,23-24H,9-14H2,(H,25,28);(H,6,7)
InChIKeyOBJXEUJFHBMTPF-UHFFFAOYSA-N
XLogP2.62
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;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

4-[[2-methyl-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 167808828
4-[(2-fluoro-4-phenylphenyl)methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 167963149
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octane-5-carboxamide
CID 167882891
2-[1-[[4-(benzimidazol-1-yl)phenyl]methyl]piperidin-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 167812169
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide
CID 166402905
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(2-hydroxyphenyl)urea
CID 169434130
N-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide;2,2,2-trifluoroacetic acid
CID 166252640
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 167826371
N-[[4-(benzimidazol-1-yl)phenyl]methyl]benzenesulfonamide
CID 166203692
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-propan-2-ylpiperidin-4-amine
CID 17446168
N-[[4-(benzimidazol-1-yl)phenyl]methyl]pyrazine-2-carboxamide
CID 49004009
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea
CID 169434122

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 167939681) is 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCC2(CCNCC2)C1NCc1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is OBJXEUJFHBMTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.C2HF3O2/c28-21-20(22(14-25-21)9-11-23-12-10-22)24-13-16-5-7-17(8-6-16)27-15-26-18-3-1-2-4-19(18)27;3-2(4,5)1(6)7/h1-8,15,20,23-24H,9-14H2,(H,25,28);(H,6,7).
What are the key properties of 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 489.50 g/mol, XLogP of 2.62, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzimidazol-1-yl)phenyl]methylamino]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167939681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).