N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide

C22H17Cl2F2N3O3 — CID 112831231

IUPACN-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ccccc1Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2F2N3O3/c23-13-10-16(24)22(28-12-13)32-19-5-2-1-4-18(19)29-20(30)6-3-9-27-21(31)15-8-7-14(25)11-17(15)26/h1-2,4-5,7-8,10-12H,3,6,9H2,(H,27,31)(H,29,30)
InChIKeyNZUBFWGCLQLYGH-UHFFFAOYSA-N
MW480.30 g/mol
LogP5.61
Rot. Bonds8

About N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 112831231) has the molecular formula C22H17Cl2F2N3O3 and a molecular weight of 480.30 g/mol. Its IUPAC name is N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID112831231
Molecular FormulaC22H17Cl2F2N3O3
Molecular Weight480.30 g/mol
Exact Mass479.06
IUPAC NameN-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ccccc1Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2F2N3O3/c23-13-10-16(24)22(28-12-13)32-19-5-2-1-4-18(19)29-20(30)6-3-9-27-21(31)15-8-7-14(25)11-17(15)26/h1-2,4-5,7-8,10-12H,3,6,9H2,(H,27,31)(H,29,30)
InChIKeyNZUBFWGCLQLYGH-UHFFFAOYSA-N
XLogP5.61
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.30
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-5-fluorobenzamide
CID 112827772
2,4-difluoro-N-[4-oxo-4-(pyridin-2-ylamino)butyl]benzamide
CID 51312310
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316161
N-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutyl]-2,4-difluorobenzamide
CID 35929500
2-ethoxy-N-[4-(2-ethoxy-4-fluoroanilino)-4-oxobutyl]benzamide
CID 87006201
2,4-difluoro-N-[3-(2-hydroxyanilino)-3-oxopropyl]benzamide
CID 51314532
2,4-difluoro-N-[4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-4-oxobutyl]benzamide
CID 55765930
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-2,5-dimethylbenzamide
CID 55729425
N-[4-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-4-oxobutyl]-2,4-difluorobenzamide
CID 24681937
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide (CID 112831231) is N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ccccc1Oc1ncc(Cl)cc1Cl.
What is the InChIKey of N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is NZUBFWGCLQLYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F2N3O3/c23-13-10-16(24)22(28-12-13)32-19-5-2-1-4-18(19)29-20(30)6-3-9-27-21(31)15-8-7-14(25)11-17(15)26/h1-2,4-5,7-8,10-12H,3,6,9H2,(H,27,31)(H,29,30).
What are the key properties of N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 480.30 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3,5-dichloro-2-pyridinyl)oxy]anilino]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 112831231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).