N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide

C19H8Cl3F4N3O4 — CID 58737126

IUPACN-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide
SMILESO=C(Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C19H8Cl3F4N3O4/c20-12-4-9(28-17(30)11-6-10(29(31)32)1-2-15(11)23)5-13(21)16(12)33-18-14(22)3-8(7-27-18)19(24,25)26/h1-7H,(H,28,30)
InChIKeyBIWNSXAPUCOVMQ-UHFFFAOYSA-N
MW524.64 g/mol
LogP7.15
Rot. Bonds5

About N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide

N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide (PubChem CID 58737126) has the molecular formula C19H8Cl3F4N3O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide
PubChem CID58737126
Molecular FormulaC19H8Cl3F4N3O4
Molecular Weight524.64 g/mol
Exact Mass522.95
IUPAC NameN-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide
SMILESO=C(Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C19H8Cl3F4N3O4/c20-12-4-9(28-17(30)11-6-10(29(31)32)1-2-15(11)23)5-13(21)16(12)33-18-14(22)3-8(7-27-18)19(24,25)26/h1-7H,(H,28,30)
InChIKeyBIWNSXAPUCOVMQ-UHFFFAOYSA-N
XLogP7.15
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 57.15
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

2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide
CID 58737129
2-fluoro-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761389
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58737181
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
2-fluoro-5-nitro-N-pyridin-4-ylbenzamide
CID 43377474
N-(6-amino-3-pyridinyl)-2-fluoro-5-nitrobenzamide
CID 62901689
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
2-chloro-N-(6-fluoro-3-pyridinyl)-5-nitrobenzamide
CID 103793429
2-fluoro-5-nitro-N-(1,2-oxazol-4-yl)benzamide
CID 62415056
N-[[3,5-dichloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]-2-fluorobenzamide
CID 19072887

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide (CID 58737126) is N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide is O=C(Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide?
The InChIKey is BIWNSXAPUCOVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Cl3F4N3O4/c20-12-4-9(28-17(30)11-6-10(29(31)32)1-2-15(11)23)5-13(21)16(12)33-18-14(22)3-8(7-27-18)19(24,25)26/h1-7H,(H,28,30).
What are the key properties of N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide?
N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide has a molecular weight of 524.64 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 58737126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).