N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide

C22H19FN4O5 — CID 24584766

IUPACN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19FN4O5/c1-13-14(2)26(16-6-4-15(23)5-7-16)22(18(13)11-24)25-21(28)12-32-20-9-8-17(31-3)10-19(20)27(29)30/h4-10H,12H2,1-3H3,(H,25,28)
InChIKeyVHKDPNXMMDIOQR-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.04
Rot. Bonds7

About N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide (PubChem CID 24584766) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
PubChem CID24584766
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
SMILESCOc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19FN4O5/c1-13-14(2)26(16-6-4-15(23)5-7-16)22(18(13)11-24)25-21(28)12-32-20-9-8-17(31-3)10-19(20)27(29)30/h4-10H,12H2,1-3H3,(H,25,28)
InChIKeyVHKDPNXMMDIOQR-UHFFFAOYSA-N
XLogP4.04
TPSA119.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 16797438
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
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(methylamino)acetamide
CID 18131908
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide
CID 51119050
N-(2,6-difluorophenyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473647
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate
CID 16595747
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38121495
N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 35965140
methyl 4-cyano-3-methyl-5-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]thiophene-2-carboxylate
CID 6456644
5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide
CID 24598932

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
The IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide (CID 24584766) is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide is COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
The InChIKey is VHKDPNXMMDIOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-13-14(2)26(16-6-4-15(23)5-7-16)22(18(13)11-24)25-21(28)12-32-20-9-8-17(31-3)10-19(20)27(29)30/h4-10H,12H2,1-3H3,(H,25,28).
What are the key properties of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide?
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide has a molecular weight of 438.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide is sourced from PubChem (CID 24584766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).