N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide

C23H21F2NO4 — CID 90393734

IUPACN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide
SMILESCCc1coc(CC)c1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C23H21F2NO4/c1-4-14-12-28-18(5-2)21(14)22(27)26-16-8-6-15(7-9-16)17-11-20-19(10-13(17)3)29-23(24,25)30-20/h6-12H,4-5H2,1-3H3,(H,26,27)
InChIKeyWTIONGCTLYDKTO-UHFFFAOYSA-N
MW413.42 g/mol
LogP5.95
Rot. Bonds5

About N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide

N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide (PubChem CID 90393734) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide
PubChem CID90393734
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide
SMILESCCc1coc(CC)c1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C23H21F2NO4/c1-4-14-12-28-18(5-2)21(14)22(27)26-16-8-6-15(7-9-16)17-11-20-19(10-13(17)3)29-23(24,25)30-20/h6-12H,4-5H2,1-3H3,(H,26,27)
InChIKeyWTIONGCTLYDKTO-UHFFFAOYSA-N
XLogP5.95
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide?
The IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide (CID 90393734) is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide is CCc1coc(CC)c1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide?
The InChIKey is WTIONGCTLYDKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-4-14-12-28-18(5-2)21(14)22(27)26-16-8-6-15(7-9-16)17-11-20-19(10-13(17)3)29-23(24,25)30-20/h6-12H,4-5H2,1-3H3,(H,26,27).
What are the key properties of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide?
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-diethylfuran-3-carboxamide is sourced from PubChem (CID 90393734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).