N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide

C20H22Br2FN3O — CID 4986012

IUPACN-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)c1cc(Br)c(NC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Br)c1
InChIInChI=1S/C20H22Br2FN3O/c1-13(2)14-11-17(21)19(18(22)12-14)24-20(27)26-9-7-25(8-10-26)16-5-3-15(23)4-6-16/h3-6,11-13H,7-10H2,1-2H3,(H,24,27)
InChIKeyJZFWRURXBHQFBZ-UHFFFAOYSA-N
MW499.22 g/mol
LogP5.83
Rot. Bonds3

About N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide

N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 4986012) has the molecular formula C20H22Br2FN3O and a molecular weight of 499.22 g/mol. Its IUPAC name is N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID4986012
Molecular FormulaC20H22Br2FN3O
Molecular Weight499.22 g/mol
Exact Mass497.01
IUPAC NameN-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)c1cc(Br)c(NC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Br)c1
InChIInChI=1S/C20H22Br2FN3O/c1-13(2)14-11-17(21)19(18(22)12-14)24-20(27)26-9-7-25(8-10-26)16-5-3-15(23)4-6-16/h3-6,11-13H,7-10H2,1-2H3,(H,24,27)
InChIKeyJZFWRURXBHQFBZ-UHFFFAOYSA-N
XLogP5.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.22
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dibromo-4-propan-2-ylphenyl)morpholine-4-carboxamide
CID 3810125
4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 3818405
N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 3870864
4-(4-fluorophenyl)-N-(2,4,6-trichlorophenyl)piperazine-1-carboxamide
CID 4985902
4-(4-methylphenyl)-N-(2,4,6-trifluorophenyl)piperazine-1-carboxamide
CID 70949261
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349
N-[(E)-2,3-dimethylbut-1-enyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108914650
4-(4-fluorophenyl)-N-[3-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylphenyl]piperazine-1-carboxamide
CID 4087050
4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903708
4-(4-fluorophenyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 47041624
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide (CID 4986012) is N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide is CC(C)c1cc(Br)c(NC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is JZFWRURXBHQFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2FN3O/c1-13(2)14-11-17(21)19(18(22)12-14)24-20(27)26-9-7-25(8-10-26)16-5-3-15(23)4-6-16/h3-6,11-13H,7-10H2,1-2H3,(H,24,27).
What are the key properties of N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide?
N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 499.22 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 4986012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).