N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide

C25H18F4N4O4 — CID 134093638

IUPACN-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)C1Cc2cc(F)ccc2/C1=N\NC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H18F4N4O4/c1-33(23(34)13-2-4-15(26)5-3-13)19-11-14-10-16(27)6-8-18(14)22(19)31-32-24(35)30-17-7-9-20-21(12-17)37-25(28,29)36-20/h2-10,12,19H,11H2,1H3,(H2,30,32,35)/b31-22+
InChIKeySQANFYKSLRBLCF-DFKUXCBWSA-N
MW514.44 g/mol
LogP4.51
Rot. Bonds4

About N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide

N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide (PubChem CID 134093638) has the molecular formula C25H18F4N4O4 and a molecular weight of 514.44 g/mol. Its IUPAC name is N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide
PubChem CID134093638
Molecular FormulaC25H18F4N4O4
Molecular Weight514.44 g/mol
Exact Mass514.13
IUPAC NameN-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)C1Cc2cc(F)ccc2/C1=N\NC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H18F4N4O4/c1-33(23(34)13-2-4-15(26)5-3-13)19-11-14-10-16(27)6-8-18(14)22(19)31-32-24(35)30-17-7-9-20-21(12-17)37-25(28,29)36-20/h2-10,12,19H,11H2,1H3,(H2,30,32,35)/b31-22+
InChIKeySQANFYKSLRBLCF-DFKUXCBWSA-N
XLogP4.51
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenoxy)acetamide
CID 7817876
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]urea
CID 118763576
2-chloro-N-[(3E)-6-chloro-3-[(4-methylsulfanylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]-4-fluorobenzamide
CID 134115941
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 47177474
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide (CID 134093638) is N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1)C1Cc2cc(F)ccc2/C1=N\NC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide?
The InChIKey is SQANFYKSLRBLCF-DFKUXCBWSA-N. The full InChI is InChI=1S/C25H18F4N4O4/c1-33(23(34)13-2-4-15(26)5-3-13)19-11-14-10-16(27)6-8-18(14)22(19)31-32-24(35)30-17-7-9-20-21(12-17)37-25(28,29)36-20/h2-10,12,19H,11H2,1H3,(H2,30,32,35)/b31-22+.
What are the key properties of N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide?
N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide has a molecular weight of 514.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylhydrazinylidene]-6-fluoro-1,2-dihydroinden-2-yl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 134093638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).