tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid

C33H49F5N6O8 — CID 157093692

IUPACtert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1.CNCc1cnc(C2CCOCC2)n1C(F)C(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28FN3O4.C13H20FN3O2.C2HF3O2/c1-12(23)15(19)22-14(11-21(5)17(24)26-18(2,3)4)10-20-16(22)13-6-8-25-9-7-13;1-9(18)12(14)17-11(7-15-2)8-16-13(17)10-3-5-19-6-4-10;3-2(4,5)1(6)7/h10,13,15H,6-9,11H2,1-5H3;8,10,12,15H,3-7H2,1-2H3;(H,6,7)
InChIKeyYDSCSARSGHUENQ-UHFFFAOYSA-N
MW752.78 g/mol
LogP5.39
Rot. Bonds10

About tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid

tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 157093692) has the molecular formula C33H49F5N6O8 and a molecular weight of 752.78 g/mol. Its IUPAC name is tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid
PubChem CID157093692
Molecular FormulaC33H49F5N6O8
Molecular Weight752.78 g/mol
Exact Mass752.35
IUPAC Nametert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1.CNCc1cnc(C2CCOCC2)n1C(F)C(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28FN3O4.C13H20FN3O2.C2HF3O2/c1-12(23)15(19)22-14(11-21(5)17(24)26-18(2,3)4)10-20-16(22)13-6-8-25-9-7-13;1-9(18)12(14)17-11(7-15-2)8-16-13(17)10-3-5-19-6-4-10;3-2(4,5)1(6)7/h10,13,15H,6-9,11H2,1-5H3;8,10,12,15H,3-7H2,1-2H3;(H,6,7)
InChIKeyYDSCSARSGHUENQ-UHFFFAOYSA-N
XLogP5.39
TPSA167.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-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

1-Fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;5-fluoro-7-methyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;lanthanum;tris(trifluoromethanesulfonic acid)
CID 160552916
1-methyl-N-[[7-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155825914
tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate
CID 157093694
tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;ethyl 2-bromo-2-fluoroacetate;methane
CID 159128212
dipotassium;tert-butyl 5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-(oxan-4-yl)imidazole-1-carboxylate;tert-butyl N-methyl-N-[[2-(oxan-4-yl)-1H-imidazol-5-yl]methyl]carbamate;hydride;methanol;oxido formate
CID 160395469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid (CID 157093692) is tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid is CC(=O)C(F)n1c(CN(C)C(=O)OC(C)(C)C)cnc1C1CCOCC1.CNCc1cnc(C2CCOCC2)n1C(F)C(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YDSCSARSGHUENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O4.C13H20FN3O2.C2HF3O2/c1-12(23)15(19)22-14(11-21(5)17(24)26-18(2,3)4)10-20-16(22)13-6-8-25-9-7-13;1-9(18)12(14)17-11(7-15-2)8-16-13(17)10-3-5-19-6-4-10;3-2(4,5)1(6)7/h10,13,15H,6-9,11H2,1-5H3;8,10,12,15H,3-7H2,1-2H3;(H,6,7).
What are the key properties of tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid?
tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 752.78 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(1-fluoro-2-oxopropyl)-2-(oxan-4-yl)imidazol-4-yl]methyl]-N-methylcarbamate;1-fluoro-1-[5-(methylaminomethyl)-2-(oxan-4-yl)imidazol-1-yl]propan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157093692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).