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

C70H83BrF2I2N12O4 — CID 173171002

IUPAC4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide
SMILESCN(C)C1CCN(c2ccc(C(N)=O)cc2)C1.CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Br)c(F)c3)cc2)C1.CN(C)C1CCN(c2ccc(NC(=O)c3ccc(I)cc3)cc2)C1.CN(C)[C@@H]1CCN(c2ccc(NC(=O)c3ccc(I)cc3)cc2F)C1
InChIInChI=1S/C19H21BrFN3O.C19H21FIN3O.C19H22IN3O.C13H19N3O/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;1-22(2)18-11-12-23(13-18)17-9-7-16(8-10-17)21-19(24)14-3-5-15(20)6-4-14;1-15(2)12-7-8-16(9-12)11-5-3-10(4-6-11)13(14)17/h2*3-8,11,16H,9-10,12H2,1-2H3,(H,22,25);3-10,18H,11-13H2,1-2H3,(H,21,24);3-6,12H,7-9H2,1-2H3,(H2,14,17)/t;16-;;/m.1../s1
InChIKeyYHQNPKFJRWLQJW-WMVBMBIMSA-N
MW1528.22 g/mol
LogP12.41
Rot. Bonds15

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

4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide (PubChem CID 173171002) has the molecular formula C70H83BrF2I2N12O4 and a molecular weight of 1528.22 g/mol. Its IUPAC name is 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide
PubChem CID173171002
Molecular FormulaC70H83BrF2I2N12O4
Molecular Weight1528.22 g/mol
Exact Mass1526.39
IUPAC Name4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide
SMILESCN(C)C1CCN(c2ccc(C(N)=O)cc2)C1.CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Br)c(F)c3)cc2)C1.CN(C)C1CCN(c2ccc(NC(=O)c3ccc(I)cc3)cc2)C1.CN(C)[C@@H]1CCN(c2ccc(NC(=O)c3ccc(I)cc3)cc2F)C1
InChIInChI=1S/C19H21BrFN3O.C19H21FIN3O.C19H22IN3O.C13H19N3O/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;1-22(2)18-11-12-23(13-18)17-9-7-16(8-10-17)21-19(24)14-3-5-15(20)6-4-14;1-15(2)12-7-8-16(9-12)11-5-3-10(4-6-11)13(14)17/h2*3-8,11,16H,9-10,12H2,1-2H3,(H,22,25);3-10,18H,11-13H2,1-2H3,(H,21,24);3-6,12H,7-9H2,1-2H3,(H2,14,17)/t;16-;;/m.1../s1
InChIKeyYHQNPKFJRWLQJW-WMVBMBIMSA-N
XLogP12.41
TPSA156.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.22
LogP ≤ 512.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

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
4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide
CID 173075500

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide?
The IUPAC name of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide (CID 173171002) is 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide.
What is the SMILES notation for 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide?
The canonical SMILES for 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide is CN(C)C1CCN(c2ccc(C(N)=O)cc2)C1.CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Br)c(F)c3)cc2)C1.CN(C)C1CCN(c2ccc(NC(=O)c3ccc(I)cc3)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;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide?
The InChIKey is YHQNPKFJRWLQJW-WMVBMBIMSA-N. The full InChI is InChI=1S/C19H21BrFN3O.C19H21FIN3O.C19H22IN3O.C13H19N3O/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;1-22(2)18-11-12-23(13-18)17-9-7-16(8-10-17)21-19(24)14-3-5-15(20)6-4-14;1-15(2)12-7-8-16(9-12)11-5-3-10(4-6-11)13(14)17/h2*3-8,11,16H,9-10,12H2,1-2H3,(H,22,25);3-10,18H,11-13H2,1-2H3,(H,21,24);3-6,12H,7-9H2,1-2H3,(H2,14,17)/t;16-;;/m.1../s1.
What are the key properties of 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide?
4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide has a molecular weight of 1528.22 g/mol, XLogP of 12.41, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide;4-[3-(dimethylamino)pyrrolidin-1-yl]benzamide;N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-4-iodobenzamide;N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-iodobenzamide is sourced from PubChem (CID 173171002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).