N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide

C22H17ClFN3O4 — CID 4785291

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide
SMILESO=C(CNc1ccc(F)c(Cl)c1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClFN3O4/c23-16-9-13(5-7-17(16)24)25-11-21(28)27-18-4-2-1-3-15(18)22(29)26-14-6-8-19-20(10-14)31-12-30-19/h1-10,25H,11-12H2,(H,26,29)(H,27,28)
InChIKeyLWLXJIIYBUOQDU-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.51
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide (PubChem CID 4785291) has the molecular formula C22H17ClFN3O4 and a molecular weight of 441.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide
PubChem CID4785291
Molecular FormulaC22H17ClFN3O4
Molecular Weight441.85 g/mol
Exact Mass441.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide
SMILESO=C(CNc1ccc(F)c(Cl)c1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClFN3O4/c23-16-9-13(5-7-17(16)24)25-11-21(28)27-18-4-2-1-3-15(18)22(29)26-14-6-8-19-20(10-14)31-12-30-19/h1-10,25H,11-12H2,(H,26,29)(H,27,28)
InChIKeyLWLXJIIYBUOQDU-UHFFFAOYSA-N
XLogP4.51
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(benzhydrylamino)acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 2516875
2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N-phenylbenzamide
CID 9105823
2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)acetamide
CID 109008524
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
CID 9191596
N-(3-chloro-4-fluorophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699491
N-(1,3-benzodioxol-5-yl)-2-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 17435797
N-(1,3-benzodioxol-5-yl)-2-[(2,2-diphenylacetyl)amino]benzamide
CID 2559897
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methylanilino)acetamide
CID 26439030
N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 4793799
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 9099614
2-[[2-(3-fluoro-4-methylanilino)acetyl]amino]-N-phenylbenzamide
CID 26438041

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide (CID 4785291) is N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide is O=C(CNc1ccc(F)c(Cl)c1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide?
The InChIKey is LWLXJIIYBUOQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O4/c23-16-9-13(5-7-17(16)24)25-11-21(28)27-18-4-2-1-3-15(18)22(29)26-14-6-8-19-20(10-14)31-12-30-19/h1-10,25H,11-12H2,(H,26,29)(H,27,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide has a molecular weight of 441.85 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide is sourced from PubChem (CID 4785291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).