N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

C21H24F3N3O4 — CID 70306979

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C21H24F3N3O4/c1-26-13-18(25-14-26)19(28)27(16-5-7-20(8-6-16)29-9-10-30-20)12-15-3-2-4-17(11-15)31-21(22,23)24/h2-4,11,13-14,16H,5-10,12H2,1H3
InChIKeyNXFGWGDIBJGFBY-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.65
Rot. Bonds5

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 70306979) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
PubChem CID70306979
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C21H24F3N3O4/c1-26-13-18(25-14-26)19(28)27(16-5-7-20(8-6-16)29-9-10-30-20)12-15-3-2-4-17(11-15)31-21(22,23)24/h2-4,11,13-14,16H,5-10,12H2,1H3
InChIKeyNXFGWGDIBJGFBY-UHFFFAOYSA-N
XLogP3.65
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
CID 160855433
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 11844911
1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 46916816
1-methyl-N-[(3-methylphenyl)methyl]-N-(oxan-4-yl)imidazole-4-carboxamide
CID 158964319
N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-[(3-cyclopentyloxyphenyl)methyl]-1-methylimidazole-4-carboxamide
CID 46231013
ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate
CID 11949896
2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
CID 142784071
benzyl 2-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
CID 66775543
N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclopentyl-1-methylimidazole-4-carboxamide
CID 66888537
1-(3-cyclopentyl-3-azabicyclo[3.1.0]hexan-6-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
CID 162542269
N-cyclobutyl-N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-methylimidazole-4-carboxamide
CID 56944292
N-cyclobutyl-N-[[4-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]methyl]-1-methylimidazole-4-carboxamide
CID 56944388

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (CID 70306979) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C2CCC3(CC2)OCCO3)c1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is NXFGWGDIBJGFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-26-13-18(25-14-26)19(28)27(16-5-7-20(8-6-16)29-9-10-30-20)12-15-3-2-4-17(11-15)31-21(22,23)24/h2-4,11,13-14,16H,5-10,12H2,1H3.
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 70306979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).