4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide

C38H42BrF2IN6O2 — CID 158378549

IUPAC4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(Br)c(F)c3)cc2)C1.CN(C)[C@@H]1CCN(c2ccc(NC(=O)c3ccc(I)cc3)cc2F)C1
InChIInChI=1S/C19H21BrFN3O.C19H21FIN3O/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;1-23(2)16-9-10-24(12-16)18-8-7-15(11-17(18)20)22-19(25)13-3-5-14(21)6-4-13/h2*3-8,11,16H,9-10,12H2,1-2H3,(H,22,25)/t;16-/m.1/s1
InChIKeyGVMSHEUNYCDVOW-QSNIKYNRSA-N
MW859.60 g/mol
LogP7.80
Rot. Bonds8

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

4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide (PubChem CID 158378549) has the molecular formula C38H42BrF2IN6O2 and a molecular weight of 859.60 g/mol. Its IUPAC name is 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide
PubChem CID158378549
Molecular FormulaC38H42BrF2IN6O2
Molecular Weight859.60 g/mol
Exact Mass858.16
IUPAC Name4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)c3ccc(Br)c(F)c3)cc2)C1.CN(C)[C@@H]1CCN(c2ccc(NC(=O)c3ccc(I)cc3)cc2F)C1
InChIInChI=1S/C19H21BrFN3O.C19H21FIN3O/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;1-23(2)16-9-10-24(12-16)18-8-7-15(11-17(18)20)22-19(25)13-3-5-14(21)6-4-13/h2*3-8,11,16H,9-10,12H2,1-2H3,(H,22,25)/t;16-/m.1/s1
InChIKeyGVMSHEUNYCDVOW-QSNIKYNRSA-N
XLogP7.80
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.60
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
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CID 26707974
4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
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4-Bromo-N-(4-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-YL}phenyl)benzamide
CID 42663752
4-bromo-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)benzamide
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1-(4-bromobenzoyl)-N-[4-(dimethylamino)-3,5-difluorophenyl]pyrrolidine-2-carboxamide
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1-(4-bromobenzoyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide?
The IUPAC name of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide (CID 158378549) is 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide.
What is the SMILES notation for 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide?
The canonical SMILES for 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide is CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Br)c(F)c3)cc2)C1.CN(C)[C@@H]1CCN(c2ccc(NC(=O)c3ccc(I)cc3)cc2F)C1.
What is the InChIKey of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide?
The InChIKey is GVMSHEUNYCDVOW-QSNIKYNRSA-N. The full InChI is InChI=1S/C19H21BrFN3O.C19H21FIN3O/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;1-23(2)16-9-10-24(12-16)18-8-7-15(11-17(18)20)22-19(25)13-3-5-14(21)6-4-13/h2*3-8,11,16H,9-10,12H2,1-2H3,(H,22,25)/t;16-/m.1/s1.
What are the key properties of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide?
4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide has a molecular weight of 859.60 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide is sourced from PubChem (CID 158378549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).