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

C20H15F2NO4 — CID 90393690

IUPACN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
SMILESCc1cocc1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C20H15F2NO4/c1-11-7-17-18(27-20(21,22)26-17)8-15(11)13-3-5-14(6-4-13)23-19(24)16-10-25-9-12(16)2/h3-10H,1-2H3,(H,23,24)
InChIKeyPDEHFJNIPJKWIT-UHFFFAOYSA-N
MW371.34 g/mol
LogP5.14
Rot. Bonds3

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

N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide (PubChem CID 90393690) has the molecular formula C20H15F2NO4 and a molecular weight of 371.34 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
PubChem CID90393690
Molecular FormulaC20H15F2NO4
Molecular Weight371.34 g/mol
Exact Mass371.10
IUPAC NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide
SMILESCc1cocc1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C20H15F2NO4/c1-11-7-17-18(27-20(21,22)26-17)8-15(11)13-3-5-14(6-4-13)23-19(24)16-10-25-9-12(16)2/h3-10H,1-2H3,(H,23,24)
InChIKeyPDEHFJNIPJKWIT-UHFFFAOYSA-N
XLogP5.14
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.34
LogP ≤ 55.14
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]-4-methylfuran-3-carboxamide?
The IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide (CID 90393690) is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide is Cc1cocc1C(=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]-4-methylfuran-3-carboxamide?
The InChIKey is PDEHFJNIPJKWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4/c1-11-7-17-18(27-20(21,22)26-17)8-15(11)13-3-5-14(6-4-13)23-19(24)16-10-25-9-12(16)2/h3-10H,1-2H3,(H,23,24).
What are the key properties of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide?
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-4-methylfuran-3-carboxamide has a molecular weight of 371.34 g/mol, XLogP of 5.14, 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]-4-methylfuran-3-carboxamide is sourced from PubChem (CID 90393690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).