N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide

C24H20F4N4O4 — CID 11519017

IUPACN-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)ccn1
InChIInChI=1S/C24H20F4N4O4/c1-2-29-22(34)18-11-14(9-10-30-18)13-31-17-6-4-3-5-16(17)21(33)32-15-7-8-19-20(12-15)36-24(27,28)23(25,26)35-19/h3-12,31H,2,13H2,1H3,(H,29,34)(H,32,33)
InChIKeyOJVSYWKUCGSFBO-UHFFFAOYSA-N
MW504.44 g/mol
LogP4.65
Rot. Bonds7

About N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide

N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (PubChem CID 11519017) has the molecular formula C24H20F4N4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
PubChem CID11519017
Molecular FormulaC24H20F4N4O4
Molecular Weight504.44 g/mol
Exact Mass504.14
IUPAC NameN-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)ccn1
InChIInChI=1S/C24H20F4N4O4/c1-2-29-22(34)18-11-14(9-10-30-18)13-31-17-6-4-3-5-16(17)21(33)32-15-7-8-19-20(12-15)36-24(27,28)23(25,26)35-19/h3-12,31H,2,13H2,1H3,(H,29,34)(H,32,33)
InChIKeyOJVSYWKUCGSFBO-UHFFFAOYSA-N
XLogP4.65
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (CID 11519017) is N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is CCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)ccn1.
What is the InChIKey of N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The InChIKey is OJVSYWKUCGSFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O4/c1-2-29-22(34)18-11-14(9-10-30-18)13-31-17-6-4-3-5-16(17)21(33)32-15-7-8-19-20(12-15)36-24(27,28)23(25,26)35-19/h3-12,31H,2,13H2,1H3,(H,29,34)(H,32,33).
What are the key properties of N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 11519017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).