[4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium

C24H20F6N3O2+ — CID 143701105

IUPAC[4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium
SMILES[H]/N=C/c1cc(O[C@H](c2ccc(F)c(F)c2)[C@H](C)NC(=O)C(F)(F)F)ccc1[NH2+]c1ccc(F)cc1
InChIInChI=1S/C24H19F6N3O2/c1-13(32-23(34)24(28,29)30)22(14-2-8-19(26)20(27)11-14)35-18-7-9-21(15(10-18)12-31)33-17-5-3-16(25)4-6-17/h2-13,22,31,33H,1H3,(H,32,34)/p+1/b31-12+/t13-,22-/m0/s1
InChIKeyGFLPMPSIIJMXNU-MWEGKVRSSA-O
MW496.43 g/mol
LogP4.82
Rot. Bonds8

About [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium

[4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium (PubChem CID 143701105) has the molecular formula C24H20F6N3O2+ and a molecular weight of 496.43 g/mol. Its IUPAC name is [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium.

Molecular Properties

Compound Name[4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium
PubChem CID143701105
Molecular FormulaC24H20F6N3O2+
Molecular Weight496.43 g/mol
Exact Mass496.15
IUPAC Name[4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium
SMILES[H]/N=C/c1cc(O[C@H](c2ccc(F)c(F)c2)[C@H](C)NC(=O)C(F)(F)F)ccc1[NH2+]c1ccc(F)cc1
InChIInChI=1S/C24H19F6N3O2/c1-13(32-23(34)24(28,29)30)22(14-2-8-19(26)20(27)11-14)35-18-7-9-21(15(10-18)12-31)33-17-5-3-16(25)4-6-17/h2-13,22,31,33H,1H3,(H,32,34)/p+1/b31-12+/t13-,22-/m0/s1
InChIKeyGFLPMPSIIJMXNU-MWEGKVRSSA-O
XLogP4.82
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
CID 89268745
N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide
CID 143701069
3-[4-[(1R,2S)-1-(4H-1,3-benzodioxin-7-yl)-2-(2,2-difluoropropanoylamino)propoxy]-2-methanimidoylanilino]-N-(oxolan-3-yl)benzamide
CID 143897117
N-[(1R,2S)-1-(4-ethylphenyl)-1-[[3-(4-fluorophenyl)-1H-indazol-5-yl]oxy]propan-2-yl]-2,2,2-trifluoroacetamide
CID 150141767
4-[2-amino-1-(3-methoxyphenyl)propoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 123639319
2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide
CID 59339893
N-[1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2,2-trifluoroacetamide
CID 74388636
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-hydroxyphenyl)propan-2-yl]acetamide
CID 25012028
4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143677606
2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide
CID 58201648
4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide
CID 162648966

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium?
The IUPAC name of [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium (CID 143701105) is [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium.
What is the SMILES notation for [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium?
The canonical SMILES for [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium is [H]/N=C/c1cc(O[C@H](c2ccc(F)c(F)c2)[C@H](C)NC(=O)C(F)(F)F)ccc1[NH2+]c1ccc(F)cc1.
What is the InChIKey of [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium?
The InChIKey is GFLPMPSIIJMXNU-MWEGKVRSSA-O. The full InChI is InChI=1S/C24H19F6N3O2/c1-13(32-23(34)24(28,29)30)22(14-2-8-19(26)20(27)11-14)35-18-7-9-21(15(10-18)12-31)33-17-5-3-16(25)4-6-17/h2-13,22,31,33H,1H3,(H,32,34)/p+1/b31-12+/t13-,22-/m0/s1.
What are the key properties of [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium?
[4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium has a molecular weight of 496.43 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium is sourced from PubChem (CID 143701105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).