2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate

C139H144F8N6O15S5+4 — CID 159870072

IUPAC2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
SMILESCC(=O)[O-].CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCCOC(=O)n1ccnc1.CC(F)(F)C(=O)OCN1CCOCC1.CN1CCC(OC(=O)C(C)(F)F)CC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21S.C18H22F2N2O4.4C18H15S.C9H10F2N2O4.C9H15F2NO2.C8H13F2NO3.C2H4O2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(10,11)7(14)16-4-5-17-8(15)13-3-2-12-6-13;1-9(10,11)8(13)14-7-3-5-12(2)6-4-7;1-8(9,10)7(12)14-6-11-2-4-13-5-3-11;1-2(3)4/h4-15H,1-3H3;2-3,11-13H,4-10H2,1H3;4*1-15H;2-3,6H,4-5H2,1H3;7H,3-6H2,1-2H3;2-6H2,1H3;1H3,(H,3,4)/q+1;;4*+1;;;;/p-1
InChIKeyNJMSCXSISJKCGG-UHFFFAOYSA-M
MW2451.03 g/mol
LogP29.82
Rot. Bonds28

About 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate

2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate (PubChem CID 159870072) has the molecular formula C139H144F8N6O15S5+4 and a molecular weight of 2451.03 g/mol. Its IUPAC name is 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate.

Molecular Properties

Compound Name2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
PubChem CID159870072
Molecular FormulaC139H144F8N6O15S5+4
Molecular Weight2451.03 g/mol
Exact Mass2448.91
IUPAC Name2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate
SMILESCC(=O)[O-].CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCCOC(=O)n1ccnc1.CC(F)(F)C(=O)OCN1CCOCC1.CN1CCC(OC(=O)C(C)(F)F)CC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21S.C18H22F2N2O4.4C18H15S.C9H10F2N2O4.C9H15F2NO2.C8H13F2NO3.C2H4O2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(10,11)7(14)16-4-5-17-8(15)13-3-2-12-6-13;1-9(10,11)8(13)14-7-3-5-12(2)6-4-7;1-8(9,10)7(12)14-6-11-2-4-13-5-3-11;1-2(3)4/h4-15H,1-3H3;2-3,11-13H,4-10H2,1H3;4*1-15H;2-3,6H,4-5H2,1H3;7H,3-6H2,1-2H3;2-6H2,1H3;1H3,(H,3,4)/q+1;;4*+1;;;;/p-1
InChIKeyNJMSCXSISJKCGG-UHFFFAOYSA-M
XLogP29.82
TPSA249.28 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002451.03
LogP ≤ 529.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate?
The IUPAC name of 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate (CID 159870072) is 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate.
What is the SMILES notation for 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate?
The canonical SMILES for 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate is CC(=O)[O-].CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.CC(F)(F)C(=O)OCCOC(=O)n1ccnc1.CC(F)(F)C(=O)OCN1CCOCC1.CN1CCC(OC(=O)C(C)(F)F)CC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate?
The InChIKey is NJMSCXSISJKCGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C18H22F2N2O4.4C18H15S.C9H10F2N2O4.C9H15F2NO2.C8H13F2NO3.C2H4O2/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(10,11)7(14)16-4-5-17-8(15)13-3-2-12-6-13;1-9(10,11)8(13)14-7-3-5-12(2)6-4-7;1-8(9,10)7(12)14-6-11-2-4-13-5-3-11;1-2(3)4/h4-15H,1-3H3;2-3,11-13H,4-10H2,1H3;4*1-15H;2-3,6H,4-5H2,1H3;7H,3-6H2,1-2H3;2-6H2,1H3;1H3,(H,3,4)/q+1;;4*+1;;;;/p-1.
What are the key properties of 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate?
2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate has a molecular weight of 2451.03 g/mol, XLogP of 29.82, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);tris(4-methylphenyl)sulfanium;acetate is sourced from PubChem (CID 159870072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).