N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide

C22H16F2N2O4 — CID 1310709

IUPACN-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide
SMILESO=C(NC(NC(=O)c1ccccc1F)c1ccc2c(c1)OCO2)c1ccccc1F
InChIInChI=1S/C22H16F2N2O4/c23-16-7-3-1-5-14(16)21(27)25-20(13-9-10-18-19(11-13)30-12-29-18)26-22(28)15-6-2-4-8-17(15)24/h1-11,20H,12H2,(H,25,27)(H,26,28)
InChIKeyVDIRNVPAKCHHSN-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.55
Rot. Bonds5

About N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide

N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide (PubChem CID 1310709) has the molecular formula C22H16F2N2O4 and a molecular weight of 410.38 g/mol. Its IUPAC name is N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide
PubChem CID1310709
Molecular FormulaC22H16F2N2O4
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC NameN-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide
SMILESO=C(NC(NC(=O)c1ccccc1F)c1ccc2c(c1)OCO2)c1ccccc1F
InChIInChI=1S/C22H16F2N2O4/c23-16-7-3-1-5-14(16)21(27)25-20(13-9-10-18-19(11-13)30-12-29-18)26-22(28)15-6-2-4-8-17(15)24/h1-11,20H,12H2,(H,25,27)(H,26,28)
InChIKeyVDIRNVPAKCHHSN-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide
CID 7285686
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide;hydrochloride
CID 52985976
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-2-fluorobenzamide
CID 113036145
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18143474
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 110350304
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(N-methylanilino)benzamide
CID 71894359
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55501426
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide?
The IUPAC name of N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide (CID 1310709) is N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide is O=C(NC(NC(=O)c1ccccc1F)c1ccc2c(c1)OCO2)c1ccccc1F.
What is the InChIKey of N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide?
The InChIKey is VDIRNVPAKCHHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O4/c23-16-7-3-1-5-14(16)21(27)25-20(13-9-10-18-19(11-13)30-12-29-18)26-22(28)15-6-2-4-8-17(15)24/h1-11,20H,12H2,(H,25,27)(H,26,28).
What are the key properties of N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide?
N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide has a molecular weight of 410.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzodioxol-5-yl-[(2-fluorobenzoyl)amino]methyl]-2-fluorobenzamide is sourced from PubChem (CID 1310709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).