N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C22H20F5N3O3 — CID 138714327

IUPACN-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCO/N=C/C(F)=C\C=C(/C)CNC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1
InChIInChI=1S/C22H20F5N3O3/c1-13(3-4-18(24)12-30-33-2)10-29-21(32)16-8-14(19-6-5-17(23)11-28-19)7-15(9-16)20(31)22(25,26)27/h3-9,11-12,20,31H,10H2,1-2H3,(H,29,32)/b13-3+,18-4+,30-12+
InChIKeySLBVOWQEKXXWEP-CEIJGNFQSA-N
MW469.41 g/mol
LogP4.65
Rot. Bonds8

About N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 138714327) has the molecular formula C22H20F5N3O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound NameN-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID138714327
Molecular FormulaC22H20F5N3O3
Molecular Weight469.41 g/mol
Exact Mass469.14
IUPAC NameN-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCO/N=C/C(F)=C\C=C(/C)CNC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1
InChIInChI=1S/C22H20F5N3O3/c1-13(3-4-18(24)12-30-33-2)10-29-21(32)16-8-14(19-6-5-17(23)11-28-19)7-15(9-16)20(31)22(25,26)27/h3-9,11-12,20,31H,10H2,1-2H3,(H,29,32)/b13-3+,18-4+,30-12+
InChIKeySLBVOWQEKXXWEP-CEIJGNFQSA-N
XLogP4.65
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 138714327) is N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is CO/N=C/C(F)=C\C=C(/C)CNC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1.
What is the InChIKey of N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is SLBVOWQEKXXWEP-CEIJGNFQSA-N. The full InChI is InChI=1S/C22H20F5N3O3/c1-13(3-4-18(24)12-30-33-2)10-29-21(32)16-8-14(19-6-5-17(23)11-28-19)7-15(9-16)20(31)22(25,26)27/h3-9,11-12,20,31H,10H2,1-2H3,(H,29,32)/b13-3+,18-4+,30-12+.
What are the key properties of N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 469.41 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 138714327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).