ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one

C41H43F6N7O6 — CID 172923877

IUPACethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCC.CNC(=O)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(C(F)(F)F)c1.COc1n[nH]c(=O)n1-c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O3.C19H17F3N4O3.C2H6/c1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2;1-12(13-7-5-8-15(10-13)19(20,21)22)25-29-11-14-6-3-4-9-16(14)26-17(27)23-24-18(26)28-2;1-2/h4-13H,1-3H3,(H,24,27);3-10H,11H2,1-2H3,(H,23,27);1-2H3/b25-12+,26-18+;25-12+;
InChIKeyNRSVFGVGCFGWDG-RWJFTRSASA-N
MW843.83 g/mol
LogP8.47
Rot. Bonds13

About ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one

ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 172923877) has the molecular formula C41H43F6N7O6 and a molecular weight of 843.83 g/mol. Its IUPAC name is ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Nameethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID172923877
Molecular FormulaC41H43F6N7O6
Molecular Weight843.83 g/mol
Exact Mass843.32
IUPAC Nameethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESCC.CNC(=O)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(C(F)(F)F)c1.COc1n[nH]c(=O)n1-c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O3.C19H17F3N4O3.C2H6/c1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2;1-12(13-7-5-8-15(10-13)19(20,21)22)25-29-11-14-6-3-4-9-16(14)26-17(27)23-24-18(26)28-2;1-2/h4-13H,1-3H3,(H,24,27);3-10H,11H2,1-2H3,(H,23,27);1-2H3/b25-12+,26-18+;25-12+;
InChIKeyNRSVFGVGCFGWDG-RWJFTRSASA-N
XLogP8.47
TPSA153.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.83
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

(2E)-2-methoxyimino-N-methyl-2-[2-[(Z)-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]iminomethyl]phenyl]acetamide
CID 101019202
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 21338870
(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
CID 59868630
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 87946066
4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazolidine-3,5-dione
CID 142032496
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
(2E)-2-[2-[[(E)-1-(3-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156812660
2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-4H-1,2,4-triazol-3-one
CID 152751574
(2E)-2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87569029
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 156812657
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one (CID 172923877) is ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one is CC.CNC(=O)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(C(F)(F)F)c1.COc1n[nH]c(=O)n1-c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NRSVFGVGCFGWDG-RWJFTRSASA-N. The full InChI is InChI=1S/C20H20F3N3O3.C19H17F3N4O3.C2H6/c1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2;1-12(13-7-5-8-15(10-13)19(20,21)22)25-29-11-14-6-3-4-9-16(14)26-17(27)23-24-18(26)28-2;1-2/h4-13H,1-3H3,(H,24,27);3-10H,11H2,1-2H3,(H,23,27);1-2H3/b25-12+,26-18+;25-12+;.
What are the key properties of ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one?
ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 843.83 g/mol, XLogP of 8.47, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 172923877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).