N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide

C21H21BrFNO2 — CID 55580795

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H21BrFNO2/c1-24(13-17-12-18(22)7-8-19(17)23)21(26)10-9-20(25)16-6-5-14-3-2-4-15(14)11-16/h5-8,11-12H,2-4,9-10,13H2,1H3
InChIKeyHHRDSLYLHSSJED-UHFFFAOYSA-N
MW418.31 g/mol
LogP4.70
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide

N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide (PubChem CID 55580795) has the molecular formula C21H21BrFNO2 and a molecular weight of 418.31 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide
PubChem CID55580795
Molecular FormulaC21H21BrFNO2
Molecular Weight418.31 g/mol
Exact Mass417.07
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)CCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H21BrFNO2/c1-24(13-17-12-18(22)7-8-19(17)23)21(26)10-9-20(25)16-6-5-14-3-2-4-15(14)11-16/h5-8,11-12H,2-4,9-10,13H2,1H3
InChIKeyHHRDSLYLHSSJED-UHFFFAOYSA-N
XLogP4.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide
CID 31278501
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 31443449
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 115155762
N-[2-(cyclopropylamino)-2-oxoethyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide
CID 86911345
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005406
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
CID 78865688
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-4-oxobutanamide
CID 60622864
2-(3-bromo-4-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylacetamide
CID 55885893
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide (CID 55580795) is N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide is CN(Cc1cc(Br)ccc1F)C(=O)CCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide?
The InChIKey is HHRDSLYLHSSJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO2/c1-24(13-17-12-18(22)7-8-19(17)23)21(26)10-9-20(25)16-6-5-14-3-2-4-15(14)11-16/h5-8,11-12H,2-4,9-10,13H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide has a molecular weight of 418.31 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 55580795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).