(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide

C20H20F3N3O5S — CID 87946066

IUPAC(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O5S/c1-13(14-8-6-9-16(11-14)32(28,29)20(21,22)23)31-25-12-15-7-4-5-10-17(15)18(26-30-3)19(27)24-2/h4-13H,1-3H3,(H,24,27)/b25-12+,26-18+
InChIKeyXVHOTNXFSUBKOJ-XZZSYSLUSA-N
MW471.46 g/mol
LogP3.19
Rot. Bonds8

About (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide

(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide (PubChem CID 87946066) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide.

Molecular Properties

Compound Name(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
PubChem CID87946066
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC Name(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O5S/c1-13(14-8-6-9-16(11-14)32(28,29)20(21,22)23)31-25-12-15-7-4-5-10-17(15)18(26-30-3)19(27)24-2/h4-13H,1-3H3,(H,24,27)/b25-12+,26-18+
InChIKeyXVHOTNXFSUBKOJ-XZZSYSLUSA-N
XLogP3.19
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide?
The IUPAC name of (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide (CID 87946066) is (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide.
What is the SMILES notation for (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide?
The canonical SMILES for (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide is CNC(=O)/C(=N/OC)c1ccccc1/C=N/OC(C)c1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide?
The InChIKey is XVHOTNXFSUBKOJ-XZZSYSLUSA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c1-13(14-8-6-9-16(11-14)32(28,29)20(21,22)23)31-25-12-15-7-4-5-10-17(15)18(26-30-3)19(27)24-2/h4-13H,1-3H3,(H,24,27)/b25-12+,26-18+.
What are the key properties of (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide?
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide has a molecular weight of 471.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide is sourced from PubChem (CID 87946066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).