2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide

C19H9Cl2F3N4O6 — CID 58737129

IUPAC2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide
SMILESO=C(Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H9Cl2F3N4O6/c20-13-3-2-11(27(30)31)7-12(13)17(29)26-10-1-4-16(15(6-10)28(32)33)34-18-14(21)5-9(8-25-18)19(22,23)24/h1-8H,(H,26,29)
InChIKeyYZIRAIZXTPLBRQ-UHFFFAOYSA-N
MW517.20 g/mol
LogP6.27
Rot. Bonds6

About 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide

2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide (PubChem CID 58737129) has the molecular formula C19H9Cl2F3N4O6 and a molecular weight of 517.20 g/mol. Its IUPAC name is 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide
PubChem CID58737129
Molecular FormulaC19H9Cl2F3N4O6
Molecular Weight517.20 g/mol
Exact Mass515.99
IUPAC Name2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide
SMILESO=C(Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H9Cl2F3N4O6/c20-13-3-2-11(27(30)31)7-12(13)17(29)26-10-1-4-16(15(6-10)28(32)33)34-18-14(21)5-9(8-25-18)19(22,23)24/h1-8H,(H,26,29)
InChIKeyYZIRAIZXTPLBRQ-UHFFFAOYSA-N
XLogP6.27
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.20
LogP ≤ 56.27
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

N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide
CID 58737126
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58737181
3-chloro-2-(4-methyl-2-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 24507947
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
2-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzamide
CID 176884634
N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide
CID 10322174
2-chloro-N-(6-fluoro-3-pyridinyl)-5-nitrobenzamide
CID 103793429
N-(4-fluoro-3-nitrophenyl)-2-methoxy-5-nitrobenzamide
CID 60606316
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
2-chloro-N-[2-(4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-5-nitrobenzamide
CID 132822569

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide (CID 58737129) is 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide is O=C(Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide?
The InChIKey is YZIRAIZXTPLBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F3N4O6/c20-13-3-2-11(27(30)31)7-12(13)17(29)26-10-1-4-16(15(6-10)28(32)33)34-18-14(21)5-9(8-25-18)19(22,23)24/h1-8H,(H,26,29).
What are the key properties of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide?
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide has a molecular weight of 517.20 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide is sourced from PubChem (CID 58737129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).