3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide

C28H37Br2FN4O — CID 15986436

IUPAC3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CC(N2CCC(N(C)C)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C28H37Br2FN4O/c1-32(2)26-9-12-35(13-10-26)27-18-34(19-27)11-8-21(20-4-6-25(31)7-5-20)17-33(3)28(36)22-14-23(29)16-24(30)15-22/h4-7,14-16,21,26-27H,8-13,17-19H2,1-3H3/t21-/m1/s1
InChIKeyAZQMWISQYYAYII-OAQYLSRUSA-N
MW624.44 g/mol
LogP5.31
Rot. Bonds9

About 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide

3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide (PubChem CID 15986436) has the molecular formula C28H37Br2FN4O and a molecular weight of 624.44 g/mol. Its IUPAC name is 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
PubChem CID15986436
Molecular FormulaC28H37Br2FN4O
Molecular Weight624.44 g/mol
Exact Mass622.13
IUPAC Name3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CC(N2CCC(N(C)C)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C28H37Br2FN4O/c1-32(2)26-9-12-35(13-10-26)27-18-34(19-27)11-8-21(20-4-6-25(31)7-5-20)17-33(3)28(36)22-14-23(29)16-24(30)15-22/h4-7,14-16,21,26-27H,8-13,17-19H2,1-3H3/t21-/m1/s1
InChIKeyAZQMWISQYYAYII-OAQYLSRUSA-N
XLogP5.31
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
The IUPAC name of 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide (CID 15986436) is 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
The canonical SMILES for 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide is CN(C[C@@H](CCN1CC(N2CCC(N(C)C)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
The InChIKey is AZQMWISQYYAYII-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H37Br2FN4O/c1-32(2)26-9-12-35(13-10-26)27-18-34(19-27)11-8-21(20-4-6-25(31)7-5-20)17-33(3)28(36)22-14-23(29)16-24(30)15-22/h4-7,14-16,21,26-27H,8-13,17-19H2,1-3H3/t21-/m1/s1.
What are the key properties of 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide?
3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide has a molecular weight of 624.44 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(2S)-4-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 15986436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).