2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide

C24H22ClF2N3O2 — CID 89268745

IUPAC2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
SMILES[H]/N=C/c1cc(O[C@H](c2ccccc2)[C@H](C)NC(=O)C(F)Cl)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C24H22ClF2N3O2/c1-15(29-24(31)23(25)27)22(16-5-3-2-4-6-16)32-20-11-12-21(17(13-20)14-28)30-19-9-7-18(26)8-10-19/h2-15,22-23,28,30H,1H3,(H,29,31)/b28-14+/t15-,22-,23?/m0/s1
InChIKeyBTGITOAPIUQMKW-MEMCHTFRSA-N
MW457.91 g/mol
LogP5.73
Rot. Bonds9

About 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide

2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide (PubChem CID 89268745) has the molecular formula C24H22ClF2N3O2 and a molecular weight of 457.91 g/mol. Its IUPAC name is 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
PubChem CID89268745
Molecular FormulaC24H22ClF2N3O2
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
SMILES[H]/N=C/c1cc(O[C@H](c2ccccc2)[C@H](C)NC(=O)C(F)Cl)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C24H22ClF2N3O2/c1-15(29-24(31)23(25)27)22(16-5-3-2-4-6-16)32-20-11-12-21(17(13-20)14-28)30-19-9-7-18(26)8-10-19/h2-15,22-23,28,30H,1H3,(H,29,31)/b28-14+/t15-,22-,23?/m0/s1
InChIKeyBTGITOAPIUQMKW-MEMCHTFRSA-N
XLogP5.73
TPSA74.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-(3-methoxyphenyl)propan-2-yl]-N-methyloxamide
CID 143701069
4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143677606
4-[2-amino-1-(3-methoxyphenyl)propoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 123639319
methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate
CID 143700948
1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
CID 89270239
4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670957
[4-[(1R,2S)-1-(3,4-difluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-2-methanimidoylphenyl]-(4-fluorophenyl)azanium
CID 143701105
2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 143701037
4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
CID 59251174
N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 143670961
N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
CID 59251134
2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 59251179

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide (CID 89268745) is 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide is [H]/N=C/c1cc(O[C@H](c2ccccc2)[C@H](C)NC(=O)C(F)Cl)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide?
The InChIKey is BTGITOAPIUQMKW-MEMCHTFRSA-N. The full InChI is InChI=1S/C24H22ClF2N3O2/c1-15(29-24(31)23(25)27)22(16-5-3-2-4-6-16)32-20-11-12-21(17(13-20)14-28)30-19-9-7-18(26)8-10-19/h2-15,22-23,28,30H,1H3,(H,29,31)/b28-14+/t15-,22-,23?/m0/s1.
What are the key properties of 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide?
2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide has a molecular weight of 457.91 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 89268745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).