N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C25H26F2N4O2 — CID 5237501

IUPACN-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C25H26F2N4O2/c1-3-13-30(25(33)28-20-11-12-22(26)23(27)15-20)18-24(32)31(16-19-8-5-4-6-9-19)17-21-10-7-14-29(21)2/h3-12,14-15H,1,13,16-18H2,2H3,(H,28,33)
InChIKeyXMCHROMTDNCVOP-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.55
Rot. Bonds9

About N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 5237501) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID5237501
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC NameN-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C25H26F2N4O2/c1-3-13-30(25(33)28-20-11-12-22(26)23(27)15-20)18-24(32)31(16-19-8-5-4-6-9-19)17-21-10-7-14-29(21)2/h3-12,14-15H,1,13,16-18H2,2H3,(H,28,33)
InChIKeyXMCHROMTDNCVOP-UHFFFAOYSA-N
XLogP4.55
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 5237501) is N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is XMCHROMTDNCVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-3-13-30(25(33)28-20-11-12-22(26)23(27)15-20)18-24(32)31(16-19-8-5-4-6-9-19)17-21-10-7-14-29(21)2/h3-12,14-15H,1,13,16-18H2,2H3,(H,28,33).
What are the key properties of N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 452.51 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 5237501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).