4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide

C25H28FN3O3 — CID 154849064

IUPAC4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide
SMILESCOc1cc(C(=O)N(C)CCCCN(C)C(=O)c2ccccc2-n2cccc2)ccc1F
InChIInChI=1S/C25H28FN3O3/c1-27(24(30)19-12-13-21(26)23(18-19)32-3)14-6-7-15-28(2)25(31)20-10-4-5-11-22(20)29-16-8-9-17-29/h4-5,8-13,16-18H,6-7,14-15H2,1-3H3
InChIKeyBKGDXUXAIDBWGU-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.25
Rot. Bonds9

About 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide

4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide (PubChem CID 154849064) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide
PubChem CID154849064
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide
SMILESCOc1cc(C(=O)N(C)CCCCN(C)C(=O)c2ccccc2-n2cccc2)ccc1F
InChIInChI=1S/C25H28FN3O3/c1-27(24(30)19-12-13-21(26)23(18-19)32-3)14-6-7-15-28(2)25(31)20-10-4-5-11-22(20)29-16-8-9-17-29/h4-5,8-13,16-18H,6-7,14-15H2,1-3H3
InChIKeyBKGDXUXAIDBWGU-UHFFFAOYSA-N
XLogP4.25
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-aminopentyl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 107206607
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid
CID 131988227
N-(3-aminopropyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 55130619
N-(5-chloropentyl)-3,4-dimethoxy-N-methylbenzamide
CID 107205814
N-(5-aminopentyl)-3-methoxy-N,4-dimethylbenzamide
CID 107206573
N-[(4-bromophenyl)methyl]-4-fluoro-3-methoxy-N-methylbenzamide
CID 80960501
4-ethoxy-N,N-dimethyl-3-[(2-pyrrol-1-ylbenzoyl)amino]benzamide
CID 166323346
1-(2-fluorophenyl)-N-(3-methoxypropyl)-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 47081624
N-(3-bromopropyl)-2-methoxy-N-methylbenzamide
CID 106441301

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide?
The IUPAC name of 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide (CID 154849064) is 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide is COc1cc(C(=O)N(C)CCCCN(C)C(=O)c2ccccc2-n2cccc2)ccc1F.
What is the InChIKey of 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide?
The InChIKey is BKGDXUXAIDBWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-27(24(30)19-12-13-21(26)23(18-19)32-3)14-6-7-15-28(2)25(31)20-10-4-5-11-22(20)29-16-8-9-17-29/h4-5,8-13,16-18H,6-7,14-15H2,1-3H3.
What are the key properties of 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide?
4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide has a molecular weight of 437.52 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-methyl-N-[4-[methyl-(2-pyrrol-1-ylbenzoyl)amino]butyl]benzamide is sourced from PubChem (CID 154849064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).