N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

C20H21F2NO3S — CID 55631751

IUPACN-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N(C)Cc2ccc(F)c(F)c2)s1
InChIInChI=1S/C20H21F2NO3S/c1-13-3-9-19(27-13)18(25)8-5-15(24)6-10-20(26)23(2)12-14-4-7-16(21)17(22)11-14/h3-4,7,9,11H,5-6,8,10,12H2,1-2H3
InChIKeyANGDXMXJYCJJQY-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.31
Rot. Bonds9

About N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (PubChem CID 55631751) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
PubChem CID55631751
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC NameN-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)N(C)Cc2ccc(F)c(F)c2)s1
InChIInChI=1S/C20H21F2NO3S/c1-13-3-9-19(27-13)18(25)8-5-15(24)6-10-20(26)23(2)12-14-4-7-16(21)17(22)11-14/h3-4,7,9,11H,5-6,8,10,12H2,1-2H3
InChIKeyANGDXMXJYCJJQY-UHFFFAOYSA-N
XLogP4.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide with MolForge

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-methyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 39859555
N-[(3,4-difluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139161
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367887
2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
5-bromo-N-[(3,4-difluorophenyl)methyl]-N,4-dimethylthiophene-2-carboxamide
CID 79930066
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 46438757
ethyl N-[(3,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60729593
4-(5-chlorothiophen-2-yl)-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55347528
N-[[4-(dimethylamino)phenyl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 78800736
1-amino-N-[(3,4-difluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119717238
2-(3,4-difluorophenyl)sulfanyl-1-(5-methylthiophen-2-yl)ethanone
CID 43224978

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (CID 55631751) is N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is Cc1ccc(C(=O)CCC(=O)CCC(=O)N(C)Cc2ccc(F)c(F)c2)s1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The InChIKey is ANGDXMXJYCJJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-13-3-9-19(27-13)18(25)8-5-15(24)6-10-20(26)23(2)12-14-4-7-16(21)17(22)11-14/h3-4,7,9,11H,5-6,8,10,12H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide has a molecular weight of 393.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-N-methyl-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is sourced from PubChem (CID 55631751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).