3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide

C18H18BrFN2O — CID 56556215

IUPAC3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc(F)cc(Br)c3)cc2)C1
InChIInChI=1S/C18H18BrFN2O/c1-12-6-7-22(11-12)17-4-2-16(3-5-17)21-18(23)13-8-14(19)10-15(20)9-13/h2-5,8-10,12H,6-7,11H2,1H3,(H,21,23)
InChIKeyXFLOGWKMRMYHIQ-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.69
Rot. Bonds3

About 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide

3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide (PubChem CID 56556215) has the molecular formula C18H18BrFN2O and a molecular weight of 377.26 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
PubChem CID56556215
Molecular FormulaC18H18BrFN2O
Molecular Weight377.26 g/mol
Exact Mass376.06
IUPAC Name3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc(F)cc(Br)c3)cc2)C1
InChIInChI=1S/C18H18BrFN2O/c1-12-6-7-22(11-12)17-4-2-16(3-5-17)21-18(23)13-8-14(19)10-15(20)9-13/h2-5,8-10,12H,6-7,11H2,1H3,(H,21,23)
InChIKeyXFLOGWKMRMYHIQ-UHFFFAOYSA-N
XLogP4.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-ethyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pyrrole-2-carboxamide
CID 56556366
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
2-bromo-5-fluoro-N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxopropyl]benzamide
CID 56556179
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 56555924
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
5-(4-fluorophenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]furan-2-carboxamide
CID 56556263
1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide
CID 56556273
3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559304
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329
2,4-dichloro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559113
4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 56559076

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide (CID 56556215) is 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide is CC1CCN(c2ccc(NC(=O)c3cc(F)cc(Br)c3)cc2)C1.
What is the InChIKey of 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide?
The InChIKey is XFLOGWKMRMYHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O/c1-12-6-7-22(11-12)17-4-2-16(3-5-17)21-18(23)13-8-14(19)10-15(20)9-13/h2-5,8-10,12H,6-7,11H2,1H3,(H,21,23).
What are the key properties of 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide?
3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide has a molecular weight of 377.26 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide is sourced from PubChem (CID 56556215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).