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

C21H17F2NO4 — CID 90393732

IUPACN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(C)coc3C)cc1)OC(F)(F)O2
InChIInChI=1S/C21H17F2NO4/c1-11-8-17-18(28-21(22,23)27-17)9-16(11)14-4-6-15(7-5-14)24-20(25)19-12(2)10-26-13(19)3/h4-10H,1-3H3,(H,24,25)
InChIKeyFTSIKERFNDOQAN-UHFFFAOYSA-N
MW385.37 g/mol
LogP5.45
Rot. Bonds3

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

N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide (PubChem CID 90393732) has the molecular formula C21H17F2NO4 and a molecular weight of 385.37 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide
PubChem CID90393732
Molecular FormulaC21H17F2NO4
Molecular Weight385.37 g/mol
Exact Mass385.11
IUPAC NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(C)coc3C)cc1)OC(F)(F)O2
InChIInChI=1S/C21H17F2NO4/c1-11-8-17-18(28-21(22,23)27-17)9-16(11)14-4-6-15(7-5-14)24-20(25)19-12(2)10-26-13(19)3/h4-10H,1-3H3,(H,24,25)
InChIKeyFTSIKERFNDOQAN-UHFFFAOYSA-N
XLogP5.45
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 55.45
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-dimethylfuran-3-carboxamide?
The IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide (CID 90393732) is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(C)coc3C)cc1)OC(F)(F)O2.
What is the InChIKey of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide?
The InChIKey is FTSIKERFNDOQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4/c1-11-8-17-18(28-21(22,23)27-17)9-16(11)14-4-6-15(7-5-14)24-20(25)19-12(2)10-26-13(19)3/h4-10H,1-3H3,(H,24,25).
What are the key properties of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide?
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-2,4-dimethylfuran-3-carboxamide has a molecular weight of 385.37 g/mol, XLogP of 5.45, 3 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-dimethylfuran-3-carboxamide is sourced from PubChem (CID 90393732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).