1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate

C194H239F12I5N5O8-5 — CID 158916411

IUPAC1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate
SMILESC=Cc1ccc(CNCC(F)(F)C(=O)OC23CC4CC(C2)C(=O)C(C4)C3)cc1.C=Cc1ccc(CNCC(F)(F)C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.C=Cc1ccc(CNCC(F)(F)C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc1.C=Cc1ccc(CNCC(F)(F)F)c2ccccc12.C=Cc1ccc(CNCC(F)(F)F)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29F2NO3.C23H29F2NO2.C22H25F2NO3.5C20H26I.C15H14F3N.C11H12F3N/c1-2-16-3-5-17(6-4-16)12-26-14-23(24,25)20(27)29-15-21-8-18-7-19(9-21)11-22(28,10-18)13-21;1-2-16-3-5-17(6-4-16)13-26-14-23(24,25)21(27)28-15-22-10-18-7-19(11-22)9-20(8-18)12-22;1-2-14-3-5-15(6-4-14)12-25-13-22(23,24)20(27)28-21-9-16-7-17(10-21)19(26)18(8-16)11-21;5*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-11-7-8-12(9-19-10-15(16,17)18)14-6-4-3-5-13(11)14;1-2-9-3-5-10(6-4-9)7-15-8-11(12,13)14/h2-6,18-19,26,28H,1,7-15H2;2-6,18-20,26H,1,7-15H2;2-6,16-18,25H,1,7-13H2;5*7-14H,1-6H3;2-8,19H,1,9-10H2;2-6,15H,1,7-8H2/q;;;5*-1;;
InChIKeyIBKNEWBKEULUON-UHFFFAOYSA-N
MW3631.57 g/mol
LogP31.65
Rot. Bonds41

About 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate

1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate (PubChem CID 158916411) has the molecular formula C194H239F12I5N5O8-5 and a molecular weight of 3631.57 g/mol. Its IUPAC name is 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate
PubChem CID158916411
Molecular FormulaC194H239F12I5N5O8-5
Molecular Weight3631.57 g/mol
Exact Mass3629.35
IUPAC Name1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate
SMILESC=Cc1ccc(CNCC(F)(F)C(=O)OC23CC4CC(C2)C(=O)C(C4)C3)cc1.C=Cc1ccc(CNCC(F)(F)C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.C=Cc1ccc(CNCC(F)(F)C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc1.C=Cc1ccc(CNCC(F)(F)F)c2ccccc12.C=Cc1ccc(CNCC(F)(F)F)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29F2NO3.C23H29F2NO2.C22H25F2NO3.5C20H26I.C15H14F3N.C11H12F3N/c1-2-16-3-5-17(6-4-16)12-26-14-23(24,25)20(27)29-15-21-8-18-7-19(9-21)11-22(28,10-18)13-21;1-2-16-3-5-17(6-4-16)13-26-14-23(24,25)21(27)28-15-22-10-18-7-19(11-22)9-20(8-18)12-22;1-2-14-3-5-15(6-4-14)12-25-13-22(23,24)20(27)28-21-9-16-7-17(10-21)19(26)18(8-16)11-21;5*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-11-7-8-12(9-19-10-15(16,17)18)14-6-4-3-5-13(11)14;1-2-9-3-5-10(6-4-9)7-15-8-11(12,13)14/h2-6,18-19,26,28H,1,7-15H2;2-6,18-20,26H,1,7-15H2;2-6,16-18,25H,1,7-13H2;5*7-14H,1-6H3;2-8,19H,1,9-10H2;2-6,15H,1,7-8H2/q;;;5*-1;;
InChIKeyIBKNEWBKEULUON-UHFFFAOYSA-N
XLogP31.65
TPSA176.35 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003631.57
LogP ≤ 531.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate 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 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate?
The IUPAC name of 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate (CID 158916411) is 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate.
What is the SMILES notation for 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate?
The canonical SMILES for 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate is C=Cc1ccc(CNCC(F)(F)C(=O)OC23CC4CC(C2)C(=O)C(C4)C3)cc1.C=Cc1ccc(CNCC(F)(F)C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.C=Cc1ccc(CNCC(F)(F)C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc1.C=Cc1ccc(CNCC(F)(F)F)c2ccccc12.C=Cc1ccc(CNCC(F)(F)F)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate?
The InChIKey is IBKNEWBKEULUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO3.C23H29F2NO2.C22H25F2NO3.5C20H26I.C15H14F3N.C11H12F3N/c1-2-16-3-5-17(6-4-16)12-26-14-23(24,25)20(27)29-15-21-8-18-7-19(9-21)11-22(28,10-18)13-21;1-2-16-3-5-17(6-4-16)13-26-14-23(24,25)21(27)28-15-22-10-18-7-19(11-22)9-20(8-18)12-22;1-2-14-3-5-15(6-4-14)12-25-13-22(23,24)20(27)28-21-9-16-7-17(10-21)19(26)18(8-16)11-21;5*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-11-7-8-12(9-19-10-15(16,17)18)14-6-4-3-5-13(11)14;1-2-9-3-5-10(6-4-9)7-15-8-11(12,13)14/h2-6,18-19,26,28H,1,7-15H2;2-6,18-20,26H,1,7-15H2;2-6,16-18,25H,1,7-13H2;5*7-14H,1-6H3;2-8,19H,1,9-10H2;2-6,15H,1,7-8H2/q;;;5*-1;;.
What are the key properties of 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate?
1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate has a molecular weight of 3631.57 g/mol, XLogP of 31.65, 41 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;pentakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);N-[(4-ethenylnaphthalen-1-yl)methyl]-2,2,2-trifluoroethanamine;N-[(4-ethenylphenyl)methyl]-2,2,2-trifluoroethanamine;(3-hydroxy-1-adamantyl)methyl 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate;(4-oxo-1-adamantyl) 3-[(4-ethenylphenyl)methylamino]-2,2-difluoropropanoate is sourced from PubChem (CID 158916411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).