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

C16H15ClFN3O — CID 4962012

IUPAC2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CCl)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C16H15ClFN3O/c1-10-11(2)21(9-12-3-5-13(18)6-4-12)16(14(10)8-19)20-15(22)7-17/h3-6H,7,9H2,1-2H3,(H,20,22)
InChIKeyMIGWOHWMEGTJLT-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.34
Rot. Bonds4

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

2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 4962012) has the molecular formula C16H15ClFN3O and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
PubChem CID4962012
Molecular FormulaC16H15ClFN3O
Molecular Weight319.77 g/mol
Exact Mass319.09
IUPAC Name2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CCl)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C16H15ClFN3O/c1-10-11(2)21(9-12-3-5-13(18)6-4-12)16(14(10)8-19)20-15(22)7-17/h3-6H,7,9H2,1-2H3,(H,20,22)
InChIKeyMIGWOHWMEGTJLT-UHFFFAOYSA-N
XLogP3.34
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide (CID 4962012) is 2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide is Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of 2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
The InChIKey is MIGWOHWMEGTJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O/c1-10-11(2)21(9-12-3-5-13(18)6-4-12)16(14(10)8-19)20-15(22)7-17/h3-6H,7,9H2,1-2H3,(H,20,22).
What are the key properties of 2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 319.77 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 4962012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).