2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide

C23H24BrFN2O2 — CID 3472822

IUPAC2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccccc1Br
InChIInChI=1S/C23H24BrFN2O2/c1-29-15-5-14-27(23(28)21-7-2-3-8-22(21)24)17-20-6-4-13-26(20)16-18-9-11-19(25)12-10-18/h2-4,6-13H,5,14-17H2,1H3
InChIKeyZIUOHHLKRCDIDL-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.12
Rot. Bonds9

About 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide

2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 3472822) has the molecular formula C23H24BrFN2O2 and a molecular weight of 459.36 g/mol. Its IUPAC name is 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
PubChem CID3472822
Molecular FormulaC23H24BrFN2O2
Molecular Weight459.36 g/mol
Exact Mass458.10
IUPAC Name2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccccc1Br
InChIInChI=1S/C23H24BrFN2O2/c1-29-15-5-14-27(23(28)21-7-2-3-8-22(21)24)17-20-6-4-13-26(20)16-18-9-11-19(25)12-10-18/h2-4,6-13H,5,14-17H2,1H3
InChIKeyZIUOHHLKRCDIDL-UHFFFAOYSA-N
XLogP5.12
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)acetamide
CID 42762644
3-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 5095440
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-bromo-N-(3-methoxypropyl)benzamide
CID 4269431
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide
CID 42663042
2-fluoro-N-(2-methoxyethyl)-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3949109
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)benzamide
CID 5240954
4-fluoro-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5182735
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-methoxybenzamide
CID 5110037
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
3-(2-bromophenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methoxypropyl)urea
CID 3385320
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(3-methoxypropylamino)acetamide
CID 42768556
2,4-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4684929

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide (CID 3472822) is 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide is COCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is ZIUOHHLKRCDIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN2O2/c1-29-15-5-14-27(23(28)21-7-2-3-8-22(21)24)17-20-6-4-13-26(20)16-18-9-11-19(25)12-10-18/h2-4,6-13H,5,14-17H2,1H3.
What are the key properties of 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide?
2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 459.36 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3472822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).