N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide

C26H27FN4O4 — CID 143701069

IUPACN'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide
SMILES[H]/N=C/c1cc(O[C@H](c2cccc(OC)c2)[C@H](C)NC(=O)C(=O)NC)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H27FN4O4/c1-16(30-26(33)25(32)29-2)24(17-5-4-6-21(13-17)34-3)35-22-11-12-23(18(14-22)15-28)31-20-9-7-19(27)8-10-20/h4-16,24,28,31H,1-3H3,(H,29,32)(H,30,33)/b28-15+/t16-,24-/m0/s1
InChIKeyHQYIGFXDUQHUIX-VVSOVGEDSA-N
MW478.52 g/mol
LogP3.95
Rot. Bonds9

About N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide

N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide (PubChem CID 143701069) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide
PubChem CID143701069
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC NameN'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide
SMILES[H]/N=C/c1cc(O[C@H](c2cccc(OC)c2)[C@H](C)NC(=O)C(=O)NC)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H27FN4O4/c1-16(30-26(33)25(32)29-2)24(17-5-4-6-21(13-17)34-3)35-22-11-12-23(18(14-22)15-28)31-20-9-7-19(27)8-10-20/h4-16,24,28,31H,1-3H3,(H,29,32)(H,30,33)/b28-15+/t16-,24-/m0/s1
InChIKeyHQYIGFXDUQHUIX-VVSOVGEDSA-N
XLogP3.95
TPSA112.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide?
The IUPAC name of N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide (CID 143701069) is N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide.
What is the SMILES notation for N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide?
The canonical SMILES for N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide is [H]/N=C/c1cc(O[C@H](c2cccc(OC)c2)[C@H](C)NC(=O)C(=O)NC)ccc1Nc1ccc(F)cc1.
What is the InChIKey of N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide?
The InChIKey is HQYIGFXDUQHUIX-VVSOVGEDSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-16(30-26(33)25(32)29-2)24(17-5-4-6-21(13-17)34-3)35-22-11-12-23(18(14-22)15-28)31-20-9-7-19(27)8-10-20/h4-16,24,28,31H,1-3H3,(H,29,32)(H,30,33)/b28-15+/t16-,24-/m0/s1.
What are the key properties of N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide?
N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide has a molecular weight of 478.52 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide is sourced from PubChem (CID 143701069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).