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

C21H15F4NO4 — CID 90393714

IUPAC2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(C)coc3C(F)F)cc1)OC(F)(F)O2
InChIInChI=1S/C21H15F4NO4/c1-10-7-15-16(30-21(24,25)29-15)8-14(10)12-3-5-13(6-4-12)26-20(27)17-11(2)9-28-18(17)19(22)23/h3-9,19H,1-2H3,(H,26,27)
InChIKeyNPJQOXLNKYNKEN-UHFFFAOYSA-N
MW421.35 g/mol
LogP6.07
Rot. Bonds4

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

2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide (PubChem CID 90393714) has the molecular formula C21H15F4NO4 and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
PubChem CID90393714
Molecular FormulaC21H15F4NO4
Molecular Weight421.35 g/mol
Exact Mass421.09
IUPAC Name2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(C)coc3C(F)F)cc1)OC(F)(F)O2
InChIInChI=1S/C21H15F4NO4/c1-10-7-15-16(30-21(24,25)29-15)8-14(10)12-3-5-13(6-4-12)26-20(27)17-11(2)9-28-18(17)19(22)23/h3-9,19H,1-2H3,(H,26,27)
InChIKeyNPJQOXLNKYNKEN-UHFFFAOYSA-N
XLogP6.07
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide (CID 90393714) is 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(C)coc3C(F)F)cc1)OC(F)(F)O2.
What is the InChIKey of 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
The InChIKey is NPJQOXLNKYNKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO4/c1-10-7-15-16(30-21(24,25)29-15)8-14(10)12-3-5-13(6-4-12)26-20(27)17-11(2)9-28-18(17)19(22)23/h3-9,19H,1-2H3,(H,26,27).
What are the key properties of 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide has a molecular weight of 421.35 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide is sourced from PubChem (CID 90393714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).