N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

C37H39F5N6O3 — CID 143776412

IUPACN-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESC=O.CC(=O)Nc1cccc(C(C)(F)F)c1.Cc1cn(-c2ccc(C3=NC4(CCCCC4)N(CNc4cccc(C(F)(F)F)c4)C3=O)cc2)cn1
InChIInChI=1S/C26H26F3N5O.C10H11F2NO.CH2O/c1-18-15-33(16-30-18)22-10-8-19(9-11-22)23-24(35)34(25(32-23)12-3-2-4-13-25)17-31-21-7-5-6-20(14-21)26(27,28)29;1-7(14)13-9-5-3-4-8(6-9)10(2,11)12;1-2/h5-11,14-16,31H,2-4,12-13,17H2,1H3;3-6H,1-2H3,(H,13,14);1H2
InChIKeyLGLPUECLFHUHKK-UHFFFAOYSA-N
MW710.75 g/mol
LogP8.13
Rot. Bonds7

About N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 143776412) has the molecular formula C37H39F5N6O3 and a molecular weight of 710.75 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID143776412
Molecular FormulaC37H39F5N6O3
Molecular Weight710.75 g/mol
Exact Mass710.30
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESC=O.CC(=O)Nc1cccc(C(C)(F)F)c1.Cc1cn(-c2ccc(C3=NC4(CCCCC4)N(CNc4cccc(C(F)(F)F)c4)C3=O)cc2)cn1
InChIInChI=1S/C26H26F3N5O.C10H11F2NO.CH2O/c1-18-15-33(16-30-18)22-10-8-19(9-11-22)23-24(35)34(25(32-23)12-3-2-4-13-25)17-31-21-7-5-6-20(14-21)26(27,28)29;1-7(14)13-9-5-3-4-8(6-9)10(2,11)12;1-2/h5-11,14-16,31H,2-4,12-13,17H2,1H3;3-6H,1-2H3,(H,13,14);1H2
InChIKeyLGLPUECLFHUHKK-UHFFFAOYSA-N
XLogP8.13
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.75
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one with MolForge

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Related Compounds

2-[2-[4-(4-methylimidazol-1-yl)phenyl]-3-oxo-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25221440
2-[3-methylidene-2-[4-(4-methylimidazol-1-yl)phenyl]-9-oxa-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 70273902
2-[2-[4-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.4]non-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25221664
2-[3-oxo-2-(4-pyridin-2-ylphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25221551
N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 24746337
N-(2-fluoro-5-methylphenyl)-2-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 24743623
N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]acetamide
CID 7184194
4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 24996506
2-[2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]-N-(2-methylphenyl)acetamide;2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)-N-phenylacetamide
CID 160593756
N-(3,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]acetamide;2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)-N-phenylacetamide
CID 161365092
2-[3-[4-(2-methylimidazol-1-yl)phenyl]-2-oxo-1,3-diazaspiro[4.4]nonan-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25221093
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2701790

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 143776412) is N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is C=O.CC(=O)Nc1cccc(C(C)(F)F)c1.Cc1cn(-c2ccc(C3=NC4(CCCCC4)N(CNc4cccc(C(F)(F)F)c4)C3=O)cc2)cn1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is LGLPUECLFHUHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O.C10H11F2NO.CH2O/c1-18-15-33(16-30-18)22-10-8-19(9-11-22)23-24(35)34(25(32-23)12-3-2-4-13-25)17-31-21-7-5-6-20(14-21)26(27,28)29;1-7(14)13-9-5-3-4-8(6-9)10(2,11)12;1-2/h5-11,14-16,31H,2-4,12-13,17H2,1H3;3-6H,1-2H3,(H,13,14);1H2.
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 710.75 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]acetamide;formaldehyde;2-[4-(4-methylimidazol-1-yl)phenyl]-4-[[3-(trifluoromethyl)anilino]methyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 143776412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).