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

C23H22F5N3O3 — CID 138714489

IUPACN-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCO/N=C/C(F)=C\C(F)=C(/C)CNC(=O)c1cc(-c2ccc(C)cn2)cc(C(O)C(F)(F)F)c1
InChIInChI=1S/C23H22F5N3O3/c1-13-4-5-20(29-10-13)15-6-16(21(32)23(26,27)28)8-17(7-15)22(33)30-11-14(2)19(25)9-18(24)12-31-34-3/h4-10,12,21,32H,11H2,1-3H3,(H,30,33)/b18-9+,19-14-,31-12+
InChIKeyKQEMMAVGXMEZQX-UYDZLJTASA-N
MW483.44 g/mol
LogP5.11
Rot. Bonds8

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

N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 138714489) has the molecular formula C23H22F5N3O3 and a molecular weight of 483.44 g/mol. Its IUPAC name is N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound NameN-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID138714489
Molecular FormulaC23H22F5N3O3
Molecular Weight483.44 g/mol
Exact Mass483.16
IUPAC NameN-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCO/N=C/C(F)=C\C(F)=C(/C)CNC(=O)c1cc(-c2ccc(C)cn2)cc(C(O)C(F)(F)F)c1
InChIInChI=1S/C23H22F5N3O3/c1-13-4-5-20(29-10-13)15-6-16(21(32)23(26,27)28)8-17(7-15)22(33)30-11-14(2)19(25)9-18(24)12-31-34-3/h4-10,12,21,32H,11H2,1-3H3,(H,30,33)/b18-9+,19-14-,31-12+
InChIKeyKQEMMAVGXMEZQX-UYDZLJTASA-N
XLogP5.11
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.11
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-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 138714489) is N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is CO/N=C/C(F)=C\C(F)=C(/C)CNC(=O)c1cc(-c2ccc(C)cn2)cc(C(O)C(F)(F)F)c1.
What is the InChIKey of N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is KQEMMAVGXMEZQX-UYDZLJTASA-N. The full InChI is InChI=1S/C23H22F5N3O3/c1-13-4-5-20(29-10-13)15-6-16(21(32)23(26,27)28)8-17(7-15)22(33)30-11-14(2)19(25)9-18(24)12-31-34-3/h4-10,12,21,32H,11H2,1-3H3,(H,30,33)/b18-9+,19-14-,31-12+.
What are the key properties of N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 483.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E,6E)-3,5-difluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 138714489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).