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

C23H20F2N4O4 — CID 11604883

IUPAC4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C23H20F2N4O4/c1-2-26-22(31)18-11-14(9-10-27-18)13-28-17-6-4-3-5-16(17)21(30)29-15-7-8-19-20(12-15)33-23(24,25)32-19/h3-12,28H,2,13H2,1H3,(H,26,31)(H,29,30)
InChIKeyLQXIQYJEMNHPCH-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.02
Rot. Bonds7

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

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide (PubChem CID 11604883) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide
PubChem CID11604883
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C23H20F2N4O4/c1-2-26-22(31)18-11-14(9-10-27-18)13-28-17-6-4-3-5-16(17)21(30)29-15-7-8-19-20(12-15)33-23(24,25)32-19/h3-12,28H,2,13H2,1H3,(H,26,31)(H,29,30)
InChIKeyLQXIQYJEMNHPCH-UHFFFAOYSA-N
XLogP4.02
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.02
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-ethylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide (CID 11604883) is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide is CCNC(=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-ethylpyridine-2-carboxamide?
The InChIKey is LQXIQYJEMNHPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4/c1-2-26-22(31)18-11-14(9-10-27-18)13-28-17-6-4-3-5-16(17)21(30)29-15-7-8-19-20(12-15)33-23(24,25)32-19/h3-12,28H,2,13H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide?
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-ethylpyridine-2-carboxamide has a molecular weight of 454.43 g/mol, XLogP of 4.02, 7 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-ethylpyridine-2-carboxamide is sourced from PubChem (CID 11604883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).