N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide

C28H25N3O — CID 3797849

IUPACN-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide
SMILESCCCC(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C28H25N3O/c1-2-12-25(32)30-28-24(19-29)26(22-15-8-4-9-16-22)27(23-17-10-5-11-18-23)31(28)20-21-13-6-3-7-14-21/h3-11,13-18H,2,12,20H2,1H3,(H,30,32)
InChIKeyFSZSTVHJZVQDLZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP6.48
Rot. Bonds7

About N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide

N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide (PubChem CID 3797849) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide
PubChem CID3797849
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC NameN-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide
SMILESCCCC(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C28H25N3O/c1-2-12-25(32)30-28-24(19-29)26(22-15-8-4-9-16-22)27(23-17-10-5-11-18-23)31(28)20-21-13-6-3-7-14-21/h3-11,13-18H,2,12,20H2,1H3,(H,30,32)
InChIKeyFSZSTVHJZVQDLZ-UHFFFAOYSA-N
XLogP6.48
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide (CID 3797849) is N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide is CCCC(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide?
The InChIKey is FSZSTVHJZVQDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O/c1-2-12-25(32)30-28-24(19-29)26(22-15-8-4-9-16-22)27(23-17-10-5-11-18-23)31(28)20-21-13-6-3-7-14-21/h3-11,13-18H,2,12,20H2,1H3,(H,30,32).
What are the key properties of N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide?
N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide has a molecular weight of 419.53 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-diphenylpyrrol-2-yl)butanamide is sourced from PubChem (CID 3797849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).