5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide

C19H13ClFN3O4 — CID 60586646

IUPAC5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(Oc2cccnc2)c(F)c1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H13ClFN3O4/c20-13-4-5-17(24(26)27)15(9-13)19(25)23-10-12-3-6-18(16(21)8-12)28-14-2-1-7-22-11-14/h1-9,11H,10H2,(H,23,25)
InChIKeyDHEQWENCIJALOM-UHFFFAOYSA-N
MW401.78 g/mol
LogP4.50
Rot. Bonds6

About 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide

5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide (PubChem CID 60586646) has the molecular formula C19H13ClFN3O4 and a molecular weight of 401.78 g/mol. Its IUPAC name is 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide
PubChem CID60586646
Molecular FormulaC19H13ClFN3O4
Molecular Weight401.78 g/mol
Exact Mass401.06
IUPAC Name5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(Oc2cccnc2)c(F)c1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H13ClFN3O4/c20-13-4-5-17(24(26)27)15(9-13)19(25)23-10-12-3-6-18(16(21)8-12)28-14-2-1-7-22-11-14/h1-9,11H,10H2,(H,23,25)
InChIKeyDHEQWENCIJALOM-UHFFFAOYSA-N
XLogP4.50
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide
CID 47739998
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
4-chloro-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 81227434
5-chloro-2-nitro-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895834
1-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
methyl 6-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]pyridazine-3-carboxylate
CID 133274466
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
CID 25316318
5-chloro-N-[(2,6-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 68546575
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
5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide
CID 60614896

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide (CID 60586646) is 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide is O=C(NCc1ccc(Oc2cccnc2)c(F)c1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide?
The InChIKey is DHEQWENCIJALOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O4/c20-13-4-5-17(24(26)27)15(9-13)19(25)23-10-12-3-6-18(16(21)8-12)28-14-2-1-7-22-11-14/h1-9,11H,10H2,(H,23,25).
What are the key properties of 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide?
5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide has a molecular weight of 401.78 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 60586646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).