N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide

C18H13ClF2N4O3 — CID 172962402

IUPACN-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1nonc1/C(Cc1ccc(F)c(Cl)c1)=N/O
InChIInChI=1S/C18H13ClF2N4O3/c19-13-7-11(3-6-14(13)21)8-15(23-27)17-18(25-28-24-17)22-16(26)9-10-1-4-12(20)5-2-10/h1-7,27H,8-9H2,(H,22,25,26)/b23-15+
InChIKeyNKOUTRFQQXLEBW-HZHRSRAPSA-N
MW406.78 g/mol
LogP3.60
Rot. Bonds6

About N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide

N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 172962402) has the molecular formula C18H13ClF2N4O3 and a molecular weight of 406.78 g/mol. Its IUPAC name is N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide
PubChem CID172962402
Molecular FormulaC18H13ClF2N4O3
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC NameN-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1nonc1/C(Cc1ccc(F)c(Cl)c1)=N/O
InChIInChI=1S/C18H13ClF2N4O3/c19-13-7-11(3-6-14(13)21)8-15(23-27)17-18(25-28-24-17)22-16(26)9-10-1-4-12(20)5-2-10/h1-7,27H,8-9H2,(H,22,25,26)/b23-15+
InChIKeyNKOUTRFQQXLEBW-HZHRSRAPSA-N
XLogP3.60
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[4-[C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]benzoic acid
CID 158352743
N-[2-(3-chloro-4-fluorophenyl)-1-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
CID 157159810
2-(4-chlorophenyl)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]acetamide
CID 17013049
N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
CID 157119295
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
CID 172953952
N-(4-chloro-2-fluorophenyl)-2-(4-fluorophenyl)acetamide
CID 7961331
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 70642681
N'-[(2R)-1-[[4-[C-[[3-(difluoromethyl)-4-fluorophenyl]methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]propanediamide
CID 159713186
2-(4-fluorophenyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 797745
2-(3-chloro-4-fluorophenyl)-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide
CID 11537271
N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 7096008

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide (CID 172962402) is N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)Nc1nonc1/C(Cc1ccc(F)c(Cl)c1)=N/O.
What is the InChIKey of N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is NKOUTRFQQXLEBW-HZHRSRAPSA-N. The full InChI is InChI=1S/C18H13ClF2N4O3/c19-13-7-11(3-6-14(13)21)8-15(23-27)17-18(25-28-24-17)22-16(26)9-10-1-4-12(20)5-2-10/h1-7,27H,8-9H2,(H,22,25,26)/b23-15+.
What are the key properties of N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide?
N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 406.78 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 172962402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).