N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid

C32H36Br2F2N6O3 — CID 160635990

IUPACN-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)N(Cc2ccc(F)c(Br)c2)C2CCC2)c1.Cn1cnc(C(=O)O)c1.Fc1ccc(CNC2CCC2)cc1Br
InChIInChI=1S/C16H17BrFN3O.C11H13BrFN.C5H6N2O2/c1-20-9-15(19-10-20)16(22)21(12-3-2-4-12)8-11-5-6-14(18)13(17)7-11;12-10-6-8(4-5-11(10)13)7-14-9-2-1-3-9;1-7-2-4(5(8)9)6-3-7/h5-7,9-10,12H,2-4,8H2,1H3;4-6,9,14H,1-3,7H2;2-3H,1H3,(H,8,9)
InChIKeyRINSMAAMFAQVGA-UHFFFAOYSA-N
MW750.48 g/mol
LogP6.87
Rot. Bonds8

About N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid

N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid (PubChem CID 160635990) has the molecular formula C32H36Br2F2N6O3 and a molecular weight of 750.48 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid
PubChem CID160635990
Molecular FormulaC32H36Br2F2N6O3
Molecular Weight750.48 g/mol
Exact Mass748.12
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid
SMILESCn1cnc(C(=O)N(Cc2ccc(F)c(Br)c2)C2CCC2)c1.Cn1cnc(C(=O)O)c1.Fc1ccc(CNC2CCC2)cc1Br
InChIInChI=1S/C16H17BrFN3O.C11H13BrFN.C5H6N2O2/c1-20-9-15(19-10-20)16(22)21(12-3-2-4-12)8-11-5-6-14(18)13(17)7-11;12-10-6-8(4-5-11(10)13)7-14-9-2-1-3-9;1-7-2-4(5(8)9)6-3-7/h5-7,9-10,12H,2-4,8H2,1H3;4-6,9,14H,1-3,7H2;2-3H,1H3,(H,8,9)
InChIKeyRINSMAAMFAQVGA-UHFFFAOYSA-N
XLogP6.87
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.48
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclopentyl-1-methylimidazole-4-carboxamide
CID 66888537
1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
CID 160855433
N-cyclobutyl-N-[[4-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]methyl]-1-methylimidazole-4-carboxamide
CID 56944388
N-[(3-bromo-4-fluorophenyl)methyl]-1-methyl-N-(2-methylpropyl)imidazole-4-carboxamide
CID 66888857
N-cyclobutyl-N-[[2-(4-fluoro-3-hydroxyphenyl)-4-pyridinyl]methyl]-1-methylimidazole-4-carboxamide
CID 86690499
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide
CID 24989208
N-cyclobutyl-N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-methylimidazole-4-carboxamide
CID 56944292
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide
CID 24989589
1-methyl-N-[(3-methylphenyl)methyl]-N-(oxan-4-yl)imidazole-4-carboxamide
CID 158964319
N-(2-aminoethyl)-N-cyclopentyl-1-methylimidazole-4-carboxamide
CID 107970866
1-methyl-N-(thian-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 46916816
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 28551294

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid (CID 160635990) is N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid is Cn1cnc(C(=O)N(Cc2ccc(F)c(Br)c2)C2CCC2)c1.Cn1cnc(C(=O)O)c1.Fc1ccc(CNC2CCC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid?
The InChIKey is RINSMAAMFAQVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O.C11H13BrFN.C5H6N2O2/c1-20-9-15(19-10-20)16(22)21(12-3-2-4-12)8-11-5-6-14(18)13(17)7-11;12-10-6-8(4-5-11(10)13)7-14-9-2-1-3-9;1-7-2-4(5(8)9)6-3-7/h5-7,9-10,12H,2-4,8H2,1H3;4-6,9,14H,1-3,7H2;2-3H,1H3,(H,8,9).
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid?
N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid has a molecular weight of 750.48 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 160635990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).