3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide

C20H14BrFN2OS — CID 55993585

IUPAC3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESN#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)c2sccc2Br)cc1
InChIInChI=1S/C20H14BrFN2OS/c21-18-8-9-26-19(18)20(25)24(13-16-2-1-3-17(22)10-16)12-15-6-4-14(11-23)5-7-15/h1-10H,12-13H2
InChIKeyOIAGBIKQVOFQQE-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.36
Rot. Bonds5

About 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide

3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 55993585) has the molecular formula C20H14BrFN2OS and a molecular weight of 429.31 g/mol. Its IUPAC name is 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
PubChem CID55993585
Molecular FormulaC20H14BrFN2OS
Molecular Weight429.31 g/mol
Exact Mass428.00
IUPAC Name3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
SMILESN#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)c2sccc2Br)cc1
InChIInChI=1S/C20H14BrFN2OS/c21-18-8-9-26-19(18)20(25)24(13-16-2-1-3-17(22)10-16)12-15-6-4-14(11-23)5-7-15/h1-10H,12-13H2
InChIKeyOIAGBIKQVOFQQE-UHFFFAOYSA-N
XLogP5.36
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
CID 61381743
1-(3-bromothiophen-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 62050577
4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
CID 56525604
(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate
CID 78902302
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55992039
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55992810
3-bromo-N-(3-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 63799890
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55810797
N-(3-aminopropyl)-N-benzyl-3-bromothiophene-2-carboxamide
CID 107365765
2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 55986734
N-[(4-cyanophenyl)methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)methyl]propanamide
CID 55993066
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55810892

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide (CID 55993585) is 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide is N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)c2sccc2Br)cc1.
What is the InChIKey of 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is OIAGBIKQVOFQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2OS/c21-18-8-9-26-19(18)20(25)24(13-16-2-1-3-17(22)10-16)12-15-6-4-14(11-23)5-7-15/h1-10H,12-13H2.
What are the key properties of 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide?
3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 429.31 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55993585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).