N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide

C23H17F5N4O4 — CID 59848995

IUPACN-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2cc3c(cc2F)OC(F)(F)C(F)(F)O3)ccn1
InChIInChI=1S/C23H17F5N4O4/c1-29-21(34)17-8-12(6-7-30-17)11-31-15-5-3-2-4-13(15)20(33)32-16-10-19-18(9-14(16)24)35-22(25,26)23(27,28)36-19/h2-10,31H,11H2,1H3,(H,29,34)(H,32,33)
InChIKeyGOFWVJPOEYGSFY-UHFFFAOYSA-N
MW508.40 g/mol
LogP4.40
Rot. Bonds6

About N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide

N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (PubChem CID 59848995) has the molecular formula C23H17F5N4O4 and a molecular weight of 508.40 g/mol. Its IUPAC name is N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
PubChem CID59848995
Molecular FormulaC23H17F5N4O4
Molecular Weight508.40 g/mol
Exact Mass508.12
IUPAC NameN-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2cc3c(cc2F)OC(F)(F)C(F)(F)O3)ccn1
InChIInChI=1S/C23H17F5N4O4/c1-29-21(34)17-8-12(6-7-30-17)11-31-15-5-3-2-4-13(15)20(33)32-16-10-19-18(9-14(16)24)35-22(25,26)23(27,28)36-19/h2-10,31H,11H2,1H3,(H,29,34)(H,32,33)
InChIKeyGOFWVJPOEYGSFY-UHFFFAOYSA-N
XLogP4.40
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide
CID 59848948
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
CID 59848965
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 59848902
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide
CID 59848967
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
CID 59848956
N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 59848952
N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 59848950
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoroanilino]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 59848899
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[2-(methylcarbamoyl)-4-pyridinyl]methylamino]-1,3-thiazole-5-carboxamide
CID 11561411
2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid
CID 69253027
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]methylamino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87751873
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide
CID 59848909

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (CID 59848995) is N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is CNC(=O)c1cc(CNc2ccccc2C(=O)Nc2cc3c(cc2F)OC(F)(F)C(F)(F)O3)ccn1.
What is the InChIKey of N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The InChIKey is GOFWVJPOEYGSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O4/c1-29-21(34)17-8-12(6-7-30-17)11-31-15-5-3-2-4-13(15)20(33)32-16-10-19-18(9-14(16)24)35-22(25,26)23(27,28)36-19/h2-10,31H,11H2,1H3,(H,29,34)(H,32,33).
What are the key properties of N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide has a molecular weight of 508.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 59848995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).