4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide

C19H21BrFN3O — CID 21105471

IUPAC4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(Br)c(F)c3)cc2)C1
InChIInChI=1S/C19H21BrFN3O/c1-23(2)16-9-10-24(12-16)15-6-4-14(5-7-15)22-19(25)13-3-8-17(20)18(21)11-13/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyANOAZFCKKJCJBO-UHFFFAOYSA-N
MW406.30 g/mol
LogP3.98
Rot. Bonds4

About 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide

4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide (PubChem CID 21105471) has the molecular formula C19H21BrFN3O and a molecular weight of 406.30 g/mol. Its IUPAC name is 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide
PubChem CID21105471
Molecular FormulaC19H21BrFN3O
Molecular Weight406.30 g/mol
Exact Mass405.09
IUPAC Name4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(Br)c(F)c3)cc2)C1
InChIInChI=1S/C19H21BrFN3O/c1-23(2)16-9-10-24(12-16)15-6-4-14(5-7-15)22-19(25)13-3-8-17(20)18(21)11-13/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyANOAZFCKKJCJBO-UHFFFAOYSA-N
XLogP3.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 16066765
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4-bromo-N-phenylbenzamide
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3-fluoro-N-(4-pyrrolidin-1-ylphenyl)benzamide
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N-[4-[[(1R)-1-(4-bromophenyl)ethyl]carbamothioylamino]phenyl]-2-fluoro-benzamide
CID 5272224
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
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2-bromo-N-[3-(butylamino)phenyl]benzamide
CID 51003683
2-bromo-N-[3-(butanoylamino)phenyl]-5-fluorobenzamide
CID 53245432
2-bromo-N-[3-(butanoylamino)phenyl]-4-fluorobenzamide
CID 53245435

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide?
The IUPAC name of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide (CID 21105471) is 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide?
The canonical SMILES for 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide is CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Br)c(F)c3)cc2)C1.
What is the InChIKey of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide?
The InChIKey is ANOAZFCKKJCJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O/c1-23(2)16-9-10-24(12-16)15-6-4-14(5-7-15)22-19(25)13-3-8-17(20)18(21)11-13/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide?
4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide has a molecular weight of 406.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 21105471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).