N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C26H20F6N2O3 — CID 91490722

IUPACN-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCOc1cc(NC(=O)C=CC=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)ccc1NO
InChIInChI=1S/C26H20F6N2O3/c1-37-23-15-20(13-14-22(23)34-36)33-24(35)4-2-3-21(16-5-9-18(10-6-16)25(27,28)29)17-7-11-19(12-8-17)26(30,31)32/h2-15,34,36H,1H3,(H,33,35)
InChIKeyHPFSPHDCWUXMJF-UHFFFAOYSA-N
MW522.45 g/mol
LogP7.16
Rot. Bonds7

About N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 91490722) has the molecular formula C26H20F6N2O3 and a molecular weight of 522.45 g/mol. Its IUPAC name is N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound NameN-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID91490722
Molecular FormulaC26H20F6N2O3
Molecular Weight522.45 g/mol
Exact Mass522.14
IUPAC NameN-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCOc1cc(NC(=O)C=CC=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)ccc1NO
InChIInChI=1S/C26H20F6N2O3/c1-37-23-15-20(13-14-22(23)34-36)33-24(35)4-2-3-21(16-5-9-18(10-6-16)25(27,28)29)17-7-11-19(12-8-17)26(30,31)32/h2-15,34,36H,1H3,(H,33,35)
InChIKeyHPFSPHDCWUXMJF-UHFFFAOYSA-N
XLogP7.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 91490722) is N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is COc1cc(NC(=O)C=CC=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)ccc1NO.
What is the InChIKey of N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is HPFSPHDCWUXMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O3/c1-37-23-15-20(13-14-22(23)34-36)33-24(35)4-2-3-21(16-5-9-18(10-6-16)25(27,28)29)17-7-11-19(12-8-17)26(30,31)32/h2-15,34,36H,1H3,(H,33,35).
What are the key properties of N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 522.45 g/mol, XLogP of 7.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxyamino)-3-methoxyphenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 91490722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).