N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide

C21H17FN4O4 — CID 16797438

IUPACN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESCc1c(C#N)c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])n(-c2ccccc2)c1C
InChIInChI=1S/C21H17FN4O4/c1-13-14(2)25(16-6-4-3-5-7-16)21(17(13)11-23)24-20(27)12-30-19-10-15(22)8-9-18(19)26(28)29/h3-10H,12H2,1-2H3,(H,24,27)
InChIKeyYPAZXEHONBMHSF-UHFFFAOYSA-N
MW408.39 g/mol
LogP4.03
Rot. Bonds6

About N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide (PubChem CID 16797438) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
PubChem CID16797438
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC NameN-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESCc1c(C#N)c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])n(-c2ccccc2)c1C
InChIInChI=1S/C21H17FN4O4/c1-13-14(2)25(16-6-4-3-5-7-16)21(17(13)11-23)24-20(27)12-30-19-10-15(22)8-9-18(19)26(28)29/h3-10H,12H2,1-2H3,(H,24,27)
InChIKeyYPAZXEHONBMHSF-UHFFFAOYSA-N
XLogP4.03
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 24584766
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 24584745
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 16797412
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
N-(2-cyano-4-nitrophenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7846258
5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide
CID 24598932
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55487385
N-(2,3-dimethylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690891
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 40757153
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16961708
2-(5-fluoro-2-nitrophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7701837
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide (CID 16797438) is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide is Cc1c(C#N)c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])n(-c2ccccc2)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The InChIKey is YPAZXEHONBMHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-13-14(2)25(16-6-4-3-5-7-16)21(17(13)11-23)24-20(27)12-30-19-10-15(22)8-9-18(19)26(28)29/h3-10H,12H2,1-2H3,(H,24,27).
What are the key properties of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide has a molecular weight of 408.39 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 16797438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).