N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide

C19H13FN4O6 — CID 47739998

IUPACN-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide
SMILESO=C(NCc1ccc(Oc2cccnc2)c(F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H13FN4O6/c20-17-6-12(3-4-18(17)30-16-2-1-5-21-11-16)10-22-19(25)13-7-14(23(26)27)9-15(8-13)24(28)29/h1-9,11H,10H2,(H,22,25)
InChIKeyHTVJXMJZBXOKCY-UHFFFAOYSA-N
MW412.33 g/mol
LogP3.76
Rot. Bonds7

About N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide (PubChem CID 47739998) has the molecular formula C19H13FN4O6 and a molecular weight of 412.33 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide
PubChem CID47739998
Molecular FormulaC19H13FN4O6
Molecular Weight412.33 g/mol
Exact Mass412.08
IUPAC NameN-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide
SMILESO=C(NCc1ccc(Oc2cccnc2)c(F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H13FN4O6/c20-17-6-12(3-4-18(17)30-16-2-1-5-21-11-16)10-22-19(25)13-7-14(23(26)27)9-15(8-13)24(28)29/h1-9,11H,10H2,(H,22,25)
InChIKeyHTVJXMJZBXOKCY-UHFFFAOYSA-N
XLogP3.76
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide
CID 60586646
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-pyridin-3-yloxyacetamide
CID 166189097
2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133274461
1-(1,3-dioxoisoindol-5-yl)-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]urea
CID 48814202
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111846945
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939795
N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]oxamide
CID 166195405
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228372
1-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]cyclopropanamine
CID 43283717
methyl 6-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]pyridazine-3-carboxylate
CID 133274466

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide (CID 47739998) is N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide is O=C(NCc1ccc(Oc2cccnc2)c(F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide?
The InChIKey is HTVJXMJZBXOKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O6/c20-17-6-12(3-4-18(17)30-16-2-1-5-21-11-16)10-22-19(25)13-7-14(23(26)27)9-15(8-13)24(28)29/h1-9,11H,10H2,(H,22,25).
What are the key properties of N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide?
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide has a molecular weight of 412.33 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 47739998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).