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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Related Compounds

1-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 23661548
N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 23582759
3-bromo-N-[(2S)-2-(4-fluorophenyl)-4-[3-(4-propanoylpiperazin-1-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide;dihydrochloride
CID 86648314
acetic acid;N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide;prop-2-enoic acid
CID 145482338
N-[(2S)-4-[3-[(9aS)-6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68779887
N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
CID 69088178
tert-butyl N-[2-[(3R)-4-[1-[(3S)-4-[(3,5-dibromobenzoyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]morpholin-3-yl]ethyl]carbamate
CID 15986716
acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161003459
3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 24989687
(4E)-N-[(2S)-4-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]-2-(4-fluorophenyl)butyl]-12-bromo-N-methyl-3,6-dioxo-11-(trifluoromethyl)-2,7-dioxabicyclo[6.3.1]dodeca-1(11),4,8(12),9-tetraene-9-carboxamide
CID 145482340
3-cyano-N-[2-(4-fluorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 11569920
3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 143430793

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).