N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide

C21H17F2N3O — CID 56584612

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NC(C#N)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H17F2N3O/c1-13-3-4-14(2)26(13)17-8-5-15(6-9-17)21(27)25-20(12-24)18-10-7-16(22)11-19(18)23/h3-11,20H,1-2H3,(H,25,27)
InChIKeyBHGHNYBNGWNKBN-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.37
Rot. Bonds4

About N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 56584612) has the molecular formula C21H17F2N3O and a molecular weight of 365.38 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID56584612
Molecular FormulaC21H17F2N3O
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NC(C#N)c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H17F2N3O/c1-13-3-4-14(2)26(13)17-8-5-15(6-9-17)21(27)25-20(12-24)18-10-7-16(22)11-19(18)23/h3-11,20H,1-2H3,(H,25,27)
InChIKeyBHGHNYBNGWNKBN-UHFFFAOYSA-N
XLogP4.37
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[cyano-(2,4-difluorophenyl)methyl]-4-phenylbenzamide
CID 56536876
N-[cyano-(2,4-difluorophenyl)methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 56585394
N-[cyano-(2,4-difluorophenyl)methyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 56537065
N-[(S)-cyano-(2,4-difluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 95618021
N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 56536954
N-[cyano-(2-methylphenyl)methyl]-4-fluorobenzamide
CID 82123285
N-[cyano-(2,4-difluorophenyl)methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 86957580
4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbenzamide
CID 41360035
N-[cyano-(2,4-difluorophenyl)methyl]-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 56536959
3-(benzenesulfonamido)-N-[cyano-(2,4-difluorophenyl)methyl]benzamide
CID 56585745
N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 56584610
N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 95237426

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 56584612) is N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(C(=O)NC(C#N)c2ccc(F)cc2F)cc1.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is BHGHNYBNGWNKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O/c1-13-3-4-14(2)26(13)17-8-5-15(6-9-17)21(27)25-20(12-24)18-10-7-16(22)11-19(18)23/h3-11,20H,1-2H3,(H,25,27).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 365.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 56584612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).