[3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C116H146F25NO25S2 — CID 163934465

IUPAC[3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(C)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(CC(CCC(=O)CC(C)(F)F)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(CC(COC(=O)CC(C)(F)F)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(CC(COC(=O)CCC(F)(F)C(C)(F)F)(C3)C1)C2.C=C(C)C(=O)OCC(C)(F)F.C=C(C)C(=O)OCCC(F)(F)C(C)(F)F.C=C(C)C(=O)Oc1c(F)c(F)c(C)c(F)c1F.C=Cc1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H28F4O4.C20H26F4O4.C20H28F2O3.C19H26F2O4.C11H8F4O2.C9H12F4O2.C9H8F3NO4S2.C7H10F2O2/c1-13(2)17(27)29-20-9-14-6-15(10-20)8-19(7-14,11-20)12-28-16(26)4-5-21(24,25)18(3,22)23;1-12(2)15(25)28-19-9-13-6-14(10-19)8-18(7-13,11-19)16(26)27-5-4-20(23,24)17(3,21)22;1-13(2)17(24)25-20-9-14-6-15(10-20)8-19(7-14,12-20)5-4-16(23)11-18(3,21)22;1-12(2)16(23)25-19-7-13-4-14(8-19)6-18(5-13,10-19)11-24-15(22)9-17(3,20)21;1-4(2)11(16)17-10-8(14)6(12)5(3)7(13)9(10)15;1-6(2)7(14)15-5-4-9(12,13)8(3,10)11;1-2-7-3-5-8(6-4-7)18(14,15)13-19(16,17)9(10,11)12;1-5(2)6(10)11-4-7(3,8)9/h14-15H,1,4-12H2,2-3H3;13-14H,1,4-11H2,2-3H3;14-15H,1,4-12H2,2-3H3;13-14H,1,4-11H2,2-3H3;1H2,2-3H3;1,4-5H2,2-3H3;2-6,13H,1H2;1,4H2,2-3H3
InChIKeyRLNDGJAMDUGHJW-UHFFFAOYSA-N
MW2493.51 g/mol
LogP27.64
Rot. Bonds42

About [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 163934465) has the molecular formula C116H146F25NO25S2 and a molecular weight of 2493.51 g/mol. Its IUPAC name is [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID163934465
Molecular FormulaC116H146F25NO25S2
Molecular Weight2493.51 g/mol
Exact Mass2491.92
IUPAC Name[3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(C)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(CC(CCC(=O)CC(C)(F)F)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(CC(COC(=O)CC(C)(F)F)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(CC(COC(=O)CCC(F)(F)C(C)(F)F)(C3)C1)C2.C=C(C)C(=O)OCC(C)(F)F.C=C(C)C(=O)OCCC(F)(F)C(C)(F)F.C=C(C)C(=O)Oc1c(F)c(F)c(C)c(F)c1F.C=Cc1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H28F4O4.C20H26F4O4.C20H28F2O3.C19H26F2O4.C11H8F4O2.C9H12F4O2.C9H8F3NO4S2.C7H10F2O2/c1-13(2)17(27)29-20-9-14-6-15(10-20)8-19(7-14,11-20)12-28-16(26)4-5-21(24,25)18(3,22)23;1-12(2)15(25)28-19-9-13-6-14(10-19)8-18(7-13,11-19)16(26)27-5-4-20(23,24)17(3,21)22;1-13(2)17(24)25-20-9-14-6-15(10-20)8-19(7-14,12-20)5-4-16(23)11-18(3,21)22;1-12(2)16(23)25-19-7-13-4-14(8-19)6-18(5-13,10-19)11-24-15(22)9-17(3,20)21;1-4(2)11(16)17-10-8(14)6(12)5(3)7(13)9(10)15;1-6(2)7(14)15-5-4-9(12,13)8(3,10)11;1-2-7-3-5-8(6-4-7)18(14,15)13-19(16,17)9(10,11)12;1-5(2)6(10)11-4-7(3,8)9/h14-15H,1,4-12H2,2-3H3;13-14H,1,4-11H2,2-3H3;14-15H,1,4-12H2,2-3H3;13-14H,1,4-11H2,2-3H3;1H2,2-3H3;1,4-5H2,2-3H3;2-6,13H,1H2;1,4H2,2-3H3
InChIKeyRLNDGJAMDUGHJW-UHFFFAOYSA-N
XLogP27.64
TPSA360.38 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002493.51
LogP ≤ 527.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate 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 [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 163934465) is [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(C)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(CC(CCC(=O)CC(C)(F)F)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(CC(COC(=O)CC(C)(F)F)(C3)C1)C2.C=C(C)C(=O)OC12CC3CC(CC(COC(=O)CCC(F)(F)C(C)(F)F)(C3)C1)C2.C=C(C)C(=O)OCC(C)(F)F.C=C(C)C(=O)OCCC(F)(F)C(C)(F)F.C=C(C)C(=O)Oc1c(F)c(F)c(C)c(F)c1F.C=Cc1ccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is RLNDGJAMDUGHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4O4.C20H26F4O4.C20H28F2O3.C19H26F2O4.C11H8F4O2.C9H12F4O2.C9H8F3NO4S2.C7H10F2O2/c1-13(2)17(27)29-20-9-14-6-15(10-20)8-19(7-14,11-20)12-28-16(26)4-5-21(24,25)18(3,22)23;1-12(2)15(25)28-19-9-13-6-14(10-19)8-18(7-13,11-19)16(26)27-5-4-20(23,24)17(3,21)22;1-13(2)17(24)25-20-9-14-6-15(10-20)8-19(7-14,12-20)5-4-16(23)11-18(3,21)22;1-12(2)16(23)25-19-7-13-4-14(8-19)6-18(5-13,10-19)11-24-15(22)9-17(3,20)21;1-4(2)11(16)17-10-8(14)6(12)5(3)7(13)9(10)15;1-6(2)7(14)15-5-4-9(12,13)8(3,10)11;1-2-7-3-5-8(6-4-7)18(14,15)13-19(16,17)9(10,11)12;1-5(2)6(10)11-4-7(3,8)9/h14-15H,1,4-12H2,2-3H3;13-14H,1,4-11H2,2-3H3;14-15H,1,4-12H2,2-3H3;13-14H,1,4-11H2,2-3H3;1H2,2-3H3;1,4-5H2,2-3H3;2-6,13H,1H2;1,4H2,2-3H3.
What are the key properties of [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
[3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 2493.51 g/mol, XLogP of 27.64, 42 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,5-difluoro-3-oxohexyl)-1-adamantyl] 2-methylprop-2-enoate;2,2-difluoropropyl 2-methylprop-2-enoate;4-ethenyl-N-(trifluoromethylsulfonyl)benzenesulfonamide;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 3,3-difluorobutanoate;[3-(2-methylprop-2-enoyloxy)-1-adamantyl]methyl 4,4,5,5-tetrafluorohexanoate;(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate;3,3,4,4-tetrafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 163934465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).