methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane

C68H74F6N6O10 — CID 159254650

IUPACmethyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane
SMILESC=C/C(=C\C)[C@H](CC(=O)OC)C(=O)/N=C/N(C)C.CCC.COC(=O)C[C@@H](c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1ncnn1C.COC(=O)C[C@H](C(N)=O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C27H24F3N3O3.C25H22F3NO4.C13H20N2O3.C3H8/c1-33-26(31-17-32-33)24(15-25(34)35-2)20-8-12-23(13-9-20)36-16-18-4-3-5-21(14-18)19-6-10-22(11-7-19)27(28,29)30;1-32-23(30)14-22(24(29)31)18-7-11-21(12-8-18)33-15-16-3-2-4-19(13-16)17-5-9-20(10-6-17)25(26,27)28;1-6-10(7-2)11(8-12(16)18-5)13(17)14-9-15(3)4;1-3-2/h3-14,17,24H,15-16H2,1-2H3;2-13,22H,14-15H2,1H3,(H2,29,31);6-7,9,11H,1,8H2,2-5H3;3H2,1-2H3/b;;10-7+,14-9+;/t24-;22-;11-;/m000./s1
InChIKeyKVSUIBHTYYVTSN-HIBZXTISSA-N
MW1249.36 g/mol
LogP13.69
Rot. Bonds22

About methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane

methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane (PubChem CID 159254650) has the molecular formula C68H74F6N6O10 and a molecular weight of 1249.36 g/mol. Its IUPAC name is methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane.

Molecular Properties

Compound Namemethyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane
PubChem CID159254650
Molecular FormulaC68H74F6N6O10
Molecular Weight1249.36 g/mol
Exact Mass1248.54
IUPAC Namemethyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane
SMILESC=C/C(=C\C)[C@H](CC(=O)OC)C(=O)/N=C/N(C)C.CCC.COC(=O)C[C@@H](c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1ncnn1C.COC(=O)C[C@H](C(N)=O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C27H24F3N3O3.C25H22F3NO4.C13H20N2O3.C3H8/c1-33-26(31-17-32-33)24(15-25(34)35-2)20-8-12-23(13-9-20)36-16-18-4-3-5-21(14-18)19-6-10-22(11-7-19)27(28,29)30;1-32-23(30)14-22(24(29)31)18-7-11-21(12-8-18)33-15-16-3-2-4-19(13-16)17-5-9-20(10-6-17)25(26,27)28;1-6-10(7-2)11(8-12(16)18-5)13(17)14-9-15(3)4;1-3-2/h3-14,17,24H,15-16H2,1-2H3;2-13,22H,14-15H2,1H3,(H2,29,31);6-7,9,11H,1,8H2,2-5H3;3H2,1-2H3/b;;10-7+,14-9+;/t24-;22-;11-;/m000./s1
InChIKeyKVSUIBHTYYVTSN-HIBZXTISSA-N
XLogP13.69
TPSA203.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.36
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane with MolForge

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Related Compounds

1-methyl-5-[1-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butyl]-1,2,4-triazole
CID 143338459
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
CID 59218543
(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 162584447
(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 59300623
4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 173064196
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
methyl (3S)-3-[4-[[3-(4-methylphenyl)phenyl]methoxy]phenyl]-4-oxobutanoate
CID 88870261
4-O-tert-butyl 1-O-methyl 2-[4-[[3-(4-fluorophenyl)phenyl]methoxy]phenyl]butanedioate
CID 59132605
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]prop-2-enoate
CID 76579320
ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 24771799

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane?
The IUPAC name of methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane (CID 159254650) is methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane.
What is the SMILES notation for methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane?
The canonical SMILES for methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane is C=C/C(=C\C)[C@H](CC(=O)OC)C(=O)/N=C/N(C)C.CCC.COC(=O)C[C@@H](c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1ncnn1C.COC(=O)C[C@H](C(N)=O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane?
The InChIKey is KVSUIBHTYYVTSN-HIBZXTISSA-N. The full InChI is InChI=1S/C27H24F3N3O3.C25H22F3NO4.C13H20N2O3.C3H8/c1-33-26(31-17-32-33)24(15-25(34)35-2)20-8-12-23(13-9-20)36-16-18-4-3-5-21(14-18)19-6-10-22(11-7-19)27(28,29)30;1-32-23(30)14-22(24(29)31)18-7-11-21(12-8-18)33-15-16-3-2-4-19(13-16)17-5-9-20(10-6-17)25(26,27)28;1-6-10(7-2)11(8-12(16)18-5)13(17)14-9-15(3)4;1-3-2/h3-14,17,24H,15-16H2,1-2H3;2-13,22H,14-15H2,1H3,(H2,29,31);6-7,9,11H,1,8H2,2-5H3;3H2,1-2H3/b;;10-7+,14-9+;/t24-;22-;11-;/m000./s1.
What are the key properties of methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane?
methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane has a molecular weight of 1249.36 g/mol, XLogP of 13.69, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-amino-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate;methyl (E,3S)-3-(dimethylaminomethylidenecarbamoyl)-4-ethenylhex-4-enoate;methyl (3S)-3-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoate;propane is sourced from PubChem (CID 159254650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).