N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide

C22H16F2N2O4 — CID 35101594

IUPACN-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cc1cccc(F)c1)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C22H16F2N2O4/c23-15-3-1-2-13(8-15)9-21(27)26-18-11-16(5-6-17(18)24)25-22(28)14-4-7-19-20(10-14)30-12-29-19/h1-8,10-11H,9,12H2,(H,25,28)(H,26,27)
InChIKeyPJXWKKUHWMELGD-UHFFFAOYSA-N
MW410.38 g/mol
LogP4.13
Rot. Bonds5

About N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 35101594) has the molecular formula C22H16F2N2O4 and a molecular weight of 410.38 g/mol. Its IUPAC name is N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID35101594
Molecular FormulaC22H16F2N2O4
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC NameN-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cc1cccc(F)c1)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C22H16F2N2O4/c23-15-3-1-2-13(8-15)9-21(27)26-18-11-16(5-6-17(18)24)25-22(28)14-4-7-19-20(10-14)30-12-29-19/h1-8,10-11H,9,12H2,(H,25,28)(H,26,27)
InChIKeyPJXWKKUHWMELGD-UHFFFAOYSA-N
XLogP4.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide
CID 35098411
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-difluorophenyl)benzene-1,3-dicarboxamide
CID 109057767
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34079769
N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16771364
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[4-fluoro-3-[[3-(phenoxymethyl)furan-2-carbonyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 43061970
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 19407437
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 35101594) is N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Cc1cccc(F)c1)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PJXWKKUHWMELGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O4/c23-15-3-1-2-13(8-15)9-21(27)26-18-11-16(5-6-17(18)24)25-22(28)14-4-7-19-20(10-14)30-12-29-19/h1-8,10-11H,9,12H2,(H,25,28)(H,26,27).
What are the key properties of N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 410.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 35101594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).