4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide

C22H18F2N4O4 — CID 11704845

IUPAC4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C22H18F2N4O4/c1-25-21(30)17-10-13(8-9-26-17)12-27-16-5-3-2-4-15(16)20(29)28-14-6-7-18-19(11-14)32-22(23,24)31-18/h2-11,27H,12H2,1H3,(H,25,30)(H,28,29)
InChIKeyOYNIXDXAPYDRHC-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.63
Rot. Bonds6

About 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 11704845) has the molecular formula C22H18F2N4O4 and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide
PubChem CID11704845
Molecular FormulaC22H18F2N4O4
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C22H18F2N4O4/c1-25-21(30)17-10-13(8-9-26-17)12-27-16-5-3-2-4-15(16)20(29)28-14-6-7-18-19(11-14)32-22(23,24)31-18/h2-11,27H,12H2,1H3,(H,25,30)(H,28,29)
InChIKeyOYNIXDXAPYDRHC-UHFFFAOYSA-N
XLogP3.63
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide (CID 11704845) is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.
What is the InChIKey of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is OYNIXDXAPYDRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4/c1-25-21(30)17-10-13(8-9-26-17)12-27-16-5-3-2-4-15(16)20(29)28-14-6-7-18-19(11-14)32-22(23,24)31-18/h2-11,27H,12H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide?
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 440.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11704845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).